| # Diamond – Step 1: Data Preparation |
|
|
| Generate displaced supercell configurations, run QE DFT, transform to AO basis, |
| and verify band structure reconstruction. |
|
|
| ## Prerequisites |
|
|
| 1. **QE pseudopotential**: Place `C.upf` in `../pseudos/` |
| 2. **Siesta pseudopotential**: Place `C.psml` (or appropriate file) in `../aobasis/` |
| 3. **QE on PATH**: Source `~/scripts/tools/qe.sh` or set manually |
| 4. **Conda environments**: `hpro` (HPRO), `deeph` (DeepH) |
|
|
| ## Workflow |
|
|
| ```bash |
| # 1. Create input files and directory structure |
| python prepare.py |
| |
| # 2. Run QE calculations (SCF + pw2bgw + bands) |
| python run.py |
| |
| # 3. Transform Hamiltonians to AO basis via HPRO |
| python reconstruct.py |
| |
| # 4. Compare QE and reconstructed band structures |
| python compare_bands.py |
| ``` |
|
|
| ## Output |
|
|
| ``` |
| data/ |
| disp-01/ .. disp-50/ displaced 2×2×2 supercell SCF + reconstruction |
| bands/ |
| uc/ pristine unit cell bands |
| sc/ pristine 2×2×2 supercell bands |
| kpath.json k-path used for band calculations |
| band_compare_uc.png QE vs HPRO comparison for unit cell |
| band_compare_sc.png QE vs HPRO comparison for supercell |
| ``` |
|
|
| ## Parameters (params.json) |
|
|
| | Key | Description | |
| |-----|-------------| |
| | `supercell_size` | Supercell dimensions (default 2×2×2) | |
| | `n_displacements` | Number of displaced configs (default 50) | |
| | `displacement_groups` | Amplitude groups in Angstrom | |
| | `reconstruction.method` | `"original"` (real-space H(R)) | |
| | `reconstruction.nbnd` | Bands to include in reconstruction comparison | |
| | `cluster.run_sh` | Path to cluster submission script (null = local) | |
|
|
