Sreehari M S commited on
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Browse files- .gitattributes +6 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/INCAR +24 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/KPOINTS +5 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/OUTCAR +3 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/POSCAR +395 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/vasprun.xml +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/INCAR +24 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/KPOINTS +5 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/OUTCAR +3 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/POSCAR +395 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/vasprun.xml +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/INCAR +24 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/KPOINTS +5 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/OUTCAR +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/POSCAR +395 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/vasprun.xml +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/INCAR +24 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/KPOINTS +5 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/OUTCAR +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/POSCAR +395 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/vasprun.xml +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/INCAR +24 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/KPOINTS +5 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/OUTCAR +3 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/POSCAR +395 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/vasprun.xml +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/INCAR +24 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/KPOINTS +5 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/OUTCAR +3 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/POSCAR +395 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/vasprun.xml +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/INCAR +24 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/KPOINTS +5 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/OUTCAR +3 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/POSCAR +395 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/vasprun.xml +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/INCAR +24 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/KPOINTS +5 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/OUTCAR +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/POSCAR +395 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/vasprun.xml +0 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/INCAR +24 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/KPOINTS +5 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/OUTCAR +3 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/POSCAR +395 -0
- dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/vasprun.xml +0 -0
.gitattributes
CHANGED
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@@ -33,3 +33,9 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
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*.zip filter=lfs diff=lfs merge=lfs -text
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*.zst filter=lfs diff=lfs merge=lfs -text
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*tfevents* filter=lfs diff=lfs merge=lfs -text
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*.zip filter=lfs diff=lfs merge=lfs -text
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*.zst filter=lfs diff=lfs merge=lfs -text
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*tfevents* filter=lfs diff=lfs merge=lfs -text
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/OUTCAR filter=lfs diff=lfs merge=lfs -text
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/OUTCAR filter=lfs diff=lfs merge=lfs -text
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/OUTCAR filter=lfs diff=lfs merge=lfs -text
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/OUTCAR filter=lfs diff=lfs merge=lfs -text
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/OUTCAR filter=lfs diff=lfs merge=lfs -text
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/OUTCAR filter=lfs diff=lfs merge=lfs -text
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/INCAR
ADDED
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@@ -0,0 +1,24 @@
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Global Parameters
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NCORE = 24
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ISTART = 1 (Read existing wavefunction, if there)
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ISPIN = 1 (Non-Spin polarised DFT)
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LREAL = .FALSE. (Projection operators: automatic)
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ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
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LWAVE = .TRUE. (Write WAVECAR for continuation)
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LCHARG = .TRUE. (Write CHGCAR)
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ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
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LASPH = .TRUE. (Give more accurate total energies)
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PREC = Accurate (Avoids aliasing errors)
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ALGO = Fast
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IVDW = 11
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Ionic Relaxation
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IBRION = 2 (Conjugate gradient algorithm)[web:1]
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ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
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NSW = 500 (Number of ionic steps)[web:1]
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EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
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POTIM = 0.5 (Trial step size scaling)[web:1]
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NELM = 100 (Max electronic SCF steps)
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EDIFF = 1E-05 (Electronic energy convergence)
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ISMEAR = 0 (Gaussian smearing)
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SIGMA = 0.05 (Slightly wider for metals/relaxation)
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/KPOINTS
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K-Spacing Value to Generate K-Mesh: 0.030
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0
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Monkhorst-Pack
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1 1 1
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0.0 0.0 0.0
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/OUTCAR
ADDED
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version https://git-lfs.github.com/spec/v1
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oid sha256:b6b4d6d70eefab193c10f6999c2c72ca4278db98246e82a091820940ba506191
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+
size 17863120
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/POSCAR
ADDED
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| 1 |
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C H
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C H
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Cartesian
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_002/vasprun.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/INCAR
ADDED
|
@@ -0,0 +1,24 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
Global Parameters
|
| 2 |
+
NCORE = 24
|
| 3 |
+
ISTART = 1 (Read existing wavefunction, if there)
|
| 4 |
+
ISPIN = 1 (Non-Spin polarised DFT)
|
| 5 |
+
LREAL = .FALSE. (Projection operators: automatic)
|
| 6 |
+
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
|
| 7 |
+
LWAVE = .TRUE. (Write WAVECAR for continuation)
|
| 8 |
+
LCHARG = .TRUE. (Write CHGCAR)
|
| 9 |
+
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
|
| 10 |
+
LASPH = .TRUE. (Give more accurate total energies)
|
| 11 |
+
PREC = Accurate (Avoids aliasing errors)
|
| 12 |
+
ALGO = Fast
|
| 13 |
+
IVDW = 11
|
| 14 |
+
|
| 15 |
+
Ionic Relaxation
|
| 16 |
+
IBRION = 2 (Conjugate gradient algorithm)[web:1]
|
| 17 |
+
ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
|
| 18 |
+
NSW = 500 (Number of ionic steps)[web:1]
|
| 19 |
+
EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
|
| 20 |
+
POTIM = 0.5 (Trial step size scaling)[web:1]
|
| 21 |
+
NELM = 100 (Max electronic SCF steps)
|
| 22 |
+
EDIFF = 1E-05 (Electronic energy convergence)
|
| 23 |
+
ISMEAR = 0 (Gaussian smearing)
|
| 24 |
+
SIGMA = 0.05 (Slightly wider for metals/relaxation)
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/KPOINTS
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
K-Spacing Value to Generate K-Mesh: 0.030
|
| 2 |
+
0
|
| 3 |
+
Monkhorst-Pack
|
| 4 |
+
1 1 1
|
| 5 |
+
0.0 0.0 0.0
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/OUTCAR
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:c62208e801df975917e0bf1755d31ed9cab342caa908918690a34c506b9ebc49
|
| 3 |
+
size 11529449
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/POSCAR
ADDED
|
@@ -0,0 +1,395 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
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|
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|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
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|
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|
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|
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|
|
| 1 |
+
C H
|
| 2 |
+
1.0000000000000000
|
| 3 |
+
24.4948000000000015 0.0000000000000000 0.0000000000000000
|
| 4 |
+
0.0000000000000000 21.2405000000000008 0.0000000000000000
|
| 5 |
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0.0000000000000000 0.0000000000000000 20.0000000000000000
|
| 6 |
+
C H
|
| 7 |
+
192 1
|
| 8 |
+
Cartesian
|
| 9 |
+
2.6650792222492456 2.5654367260559185 10.4417178562544599
|
| 10 |
+
3.7446834443219155 0.7602539340195406 11.2051456324834717
|
| 11 |
+
1.6749215436229421 4.7764993486422069 9.8329094723438430
|
| 12 |
+
1.5562367499451835 3.3799778769443751 10.1612054598453039
|
| 13 |
+
2.4642271747282058 1.1731216738237995 10.8466004895730723
|
| 14 |
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1.4094842417104847 0.1625743473304606 10.7123386446063904
|
| 15 |
+
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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| 373 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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| 374 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 375 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 376 |
+
0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 377 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 378 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 379 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 380 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 381 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 382 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 383 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 384 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 385 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 386 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 387 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 388 |
+
0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 389 |
+
0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 390 |
+
0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 391 |
+
0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 392 |
+
0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 393 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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| 395 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_003/vasprun.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/INCAR
ADDED
|
@@ -0,0 +1,24 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
| 1 |
+
Global Parameters
|
| 2 |
+
NCORE = 24
|
| 3 |
+
ISTART = 1 (Read existing wavefunction, if there)
|
| 4 |
+
ISPIN = 1 (Non-Spin polarised DFT)
|
| 5 |
+
LREAL = .FALSE. (Projection operators: automatic)
|
| 6 |
+
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
|
| 7 |
+
LWAVE = .TRUE. (Write WAVECAR for continuation)
|
| 8 |
+
LCHARG = .TRUE. (Write CHGCAR)
|
| 9 |
+
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
|
| 10 |
+
LASPH = .TRUE. (Give more accurate total energies)
|
| 11 |
+
PREC = Accurate (Avoids aliasing errors)
|
| 12 |
+
ALGO = Fast
|
| 13 |
+
IVDW = 11
|
| 14 |
+
|
| 15 |
+
Ionic Relaxation
|
| 16 |
+
IBRION = 2 (Conjugate gradient algorithm)[web:1]
|
| 17 |
+
ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
|
| 18 |
+
NSW = 500 (Number of ionic steps)[web:1]
|
| 19 |
+
EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
|
| 20 |
+
POTIM = 0.5 (Trial step size scaling)[web:1]
|
| 21 |
+
NELM = 100 (Max electronic SCF steps)
|
| 22 |
+
EDIFF = 1E-05 (Electronic energy convergence)
|
| 23 |
+
ISMEAR = 0 (Gaussian smearing)
|
| 24 |
+
SIGMA = 0.05 (Slightly wider for metals/relaxation)
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/KPOINTS
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
K-Spacing Value to Generate K-Mesh: 0.030
|
| 2 |
+
0
|
| 3 |
+
Monkhorst-Pack
|
| 4 |
+
1 1 1
|
| 5 |
+
0.0 0.0 0.0
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/OUTCAR
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/POSCAR
ADDED
|
@@ -0,0 +1,395 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
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|
|
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|
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|
|
|
|
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|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
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|
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|
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|
|
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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| 376 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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| 377 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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| 378 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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| 384 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 389 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 390 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 391 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
|
| 392 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_004/vasprun.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/INCAR
ADDED
|
@@ -0,0 +1,24 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
| 1 |
+
Global Parameters
|
| 2 |
+
NCORE = 24
|
| 3 |
+
ISTART = 1 (Read existing wavefunction, if there)
|
| 4 |
+
ISPIN = 1 (Non-Spin polarised DFT)
|
| 5 |
+
LREAL = .FALSE. (Projection operators: automatic)
|
| 6 |
+
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
|
| 7 |
+
LWAVE = .TRUE. (Write WAVECAR for continuation)
|
| 8 |
+
LCHARG = .TRUE. (Write CHGCAR)
|
| 9 |
+
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
|
| 10 |
+
LASPH = .TRUE. (Give more accurate total energies)
|
| 11 |
+
PREC = Accurate (Avoids aliasing errors)
|
| 12 |
+
ALGO = Fast
|
| 13 |
+
IVDW = 11
|
| 14 |
+
|
| 15 |
+
Ionic Relaxation
|
| 16 |
+
IBRION = 2 (Conjugate gradient algorithm)[web:1]
|
| 17 |
+
ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
|
| 18 |
+
NSW = 500 (Number of ionic steps)[web:1]
|
| 19 |
+
EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
|
| 20 |
+
POTIM = 0.5 (Trial step size scaling)[web:1]
|
| 21 |
+
NELM = 100 (Max electronic SCF steps)
|
| 22 |
+
EDIFF = 1E-05 (Electronic energy convergence)
|
| 23 |
+
ISMEAR = 0 (Gaussian smearing)
|
| 24 |
+
SIGMA = 0.05 (Slightly wider for metals/relaxation)
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/KPOINTS
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
K-Spacing Value to Generate K-Mesh: 0.030
|
| 2 |
+
0
|
| 3 |
+
Monkhorst-Pack
|
| 4 |
+
1 1 1
|
| 5 |
+
0.0 0.0 0.0
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/OUTCAR
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/POSCAR
ADDED
|
@@ -0,0 +1,395 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_005/vasprun.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/INCAR
ADDED
|
@@ -0,0 +1,24 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
Global Parameters
|
| 2 |
+
NCORE = 24
|
| 3 |
+
ISTART = 1 (Read existing wavefunction, if there)
|
| 4 |
+
ISPIN = 1 (Non-Spin polarised DFT)
|
| 5 |
+
LREAL = .FALSE. (Projection operators: automatic)
|
| 6 |
+
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
|
| 7 |
+
LWAVE = .TRUE. (Write WAVECAR for continuation)
|
| 8 |
+
LCHARG = .TRUE. (Write CHGCAR)
|
| 9 |
+
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
|
| 10 |
+
LASPH = .TRUE. (Give more accurate total energies)
|
| 11 |
+
PREC = Accurate (Avoids aliasing errors)
|
| 12 |
+
ALGO = Fast
|
| 13 |
+
IVDW = 11
|
| 14 |
+
|
| 15 |
+
Ionic Relaxation
|
| 16 |
+
IBRION = 2 (Conjugate gradient algorithm)[web:1]
|
| 17 |
+
ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
|
| 18 |
+
NSW = 500 (Number of ionic steps)[web:1]
|
| 19 |
+
EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
|
| 20 |
+
POTIM = 0.5 (Trial step size scaling)[web:1]
|
| 21 |
+
NELM = 100 (Max electronic SCF steps)
|
| 22 |
+
EDIFF = 1E-05 (Electronic energy convergence)
|
| 23 |
+
ISMEAR = 0 (Gaussian smearing)
|
| 24 |
+
SIGMA = 0.05 (Slightly wider for metals/relaxation)
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/KPOINTS
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
K-Spacing Value to Generate K-Mesh: 0.030
|
| 2 |
+
0
|
| 3 |
+
Monkhorst-Pack
|
| 4 |
+
1 1 1
|
| 5 |
+
0.0 0.0 0.0
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/OUTCAR
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:b1db326e45f99f9438ed81190f9f6c90a1fa28235ab45ca5db0d1edf218fb264
|
| 3 |
+
size 17139752
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/POSCAR
ADDED
|
@@ -0,0 +1,395 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_006/vasprun.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/INCAR
ADDED
|
@@ -0,0 +1,24 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
| 1 |
+
Global Parameters
|
| 2 |
+
NCORE = 24
|
| 3 |
+
ISTART = 1 (Read existing wavefunction, if there)
|
| 4 |
+
ISPIN = 1 (Non-Spin polarised DFT)
|
| 5 |
+
LREAL = .FALSE. (Projection operators: automatic)
|
| 6 |
+
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
|
| 7 |
+
LWAVE = .TRUE. (Write WAVECAR for continuation)
|
| 8 |
+
LCHARG = .TRUE. (Write CHGCAR)
|
| 9 |
+
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
|
| 10 |
+
LASPH = .TRUE. (Give more accurate total energies)
|
| 11 |
+
PREC = Accurate (Avoids aliasing errors)
|
| 12 |
+
ALGO = Fast
|
| 13 |
+
IVDW = 11
|
| 14 |
+
|
| 15 |
+
Ionic Relaxation
|
| 16 |
+
IBRION = 2 (Conjugate gradient algorithm)[web:1]
|
| 17 |
+
ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
|
| 18 |
+
NSW = 500 (Number of ionic steps)[web:1]
|
| 19 |
+
EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
|
| 20 |
+
POTIM = 0.5 (Trial step size scaling)[web:1]
|
| 21 |
+
NELM = 100 (Max electronic SCF steps)
|
| 22 |
+
EDIFF = 1E-05 (Electronic energy convergence)
|
| 23 |
+
ISMEAR = 0 (Gaussian smearing)
|
| 24 |
+
SIGMA = 0.05 (Slightly wider for metals/relaxation)
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/KPOINTS
ADDED
|
@@ -0,0 +1,5 @@
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|
|
|
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|
|
|
|
|
| 1 |
+
K-Spacing Value to Generate K-Mesh: 0.030
|
| 2 |
+
0
|
| 3 |
+
Monkhorst-Pack
|
| 4 |
+
1 1 1
|
| 5 |
+
0.0 0.0 0.0
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/OUTCAR
ADDED
|
@@ -0,0 +1,3 @@
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|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:0dbe57a70512c1e0f3d272fae4e933b0d2eb3153d5de694c580b908cd58c09d9
|
| 3 |
+
size 11609303
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/POSCAR
ADDED
|
@@ -0,0 +1,395 @@
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_007/vasprun.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/INCAR
ADDED
|
@@ -0,0 +1,24 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
| 1 |
+
Global Parameters
|
| 2 |
+
NCORE = 24
|
| 3 |
+
ISTART = 1 (Read existing wavefunction, if there)
|
| 4 |
+
ISPIN = 1 (Non-Spin polarised DFT)
|
| 5 |
+
LREAL = .FALSE. (Projection operators: automatic)
|
| 6 |
+
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
|
| 7 |
+
LWAVE = .FALSE. (Write WAVECAR for continuation)
|
| 8 |
+
LCHARG = .FALSE. (Write CHGCAR)
|
| 9 |
+
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
|
| 10 |
+
LASPH = .TRUE. (Give more accurate total energies)
|
| 11 |
+
PREC = Accurate (Avoids aliasing errors)
|
| 12 |
+
ALGO = Fast
|
| 13 |
+
IVDW = 11
|
| 14 |
+
|
| 15 |
+
Ionic Relaxation
|
| 16 |
+
IBRION = 2 (Conjugate gradient algorithm)[web:1]
|
| 17 |
+
ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
|
| 18 |
+
NSW = 500 (Number of ionic steps)[web:1]
|
| 19 |
+
EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
|
| 20 |
+
POTIM = 0.5 (Trial step size scaling)[web:1]
|
| 21 |
+
NELM = 100 (Max electronic SCF steps)
|
| 22 |
+
EDIFF = 1E-05 (Electronic energy convergence)
|
| 23 |
+
ISMEAR = 0 (Gaussian smearing)
|
| 24 |
+
SIGMA = 0.05 (Slightly wider for metals/relaxation)
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/KPOINTS
ADDED
|
@@ -0,0 +1,5 @@
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|
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|
|
|
| 1 |
+
K-Spacing Value to Generate K-Mesh: 0.030
|
| 2 |
+
0
|
| 3 |
+
Monkhorst-Pack
|
| 4 |
+
1 1 1
|
| 5 |
+
0.0 0.0 0.0
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/OUTCAR
ADDED
|
@@ -0,0 +1,3 @@
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| 1 |
+
version https://git-lfs.github.com/spec/v1
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oid sha256:7d4495d9c81180988a0fb8db97c4bc3a945c7f5322fd658a5a35dd60ed3f844e
|
| 3 |
+
size 10486609
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/POSCAR
ADDED
|
@@ -0,0 +1,395 @@
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| 382 |
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-0.0016333300000000 -0.0022663800000000 -0.0037569300000000
|
| 383 |
+
-0.0054812600000000 -0.0041255100000000 0.0002955050000000
|
| 384 |
+
0.0035664800000000 0.0051557000000000 -0.0017313500000000
|
| 385 |
+
0.0075178800000000 0.0049574100000000 0.0045948400000000
|
| 386 |
+
0.0004870060000000 -0.0031525900000000 0.0017704600000000
|
| 387 |
+
0.0034860500000000 0.0042101900000000 -0.0018449000000000
|
| 388 |
+
-0.0102292000000000 0.0011951300000000 0.0022618800000000
|
| 389 |
+
0.0089138000000000 0.0039749100000000 0.0033537300000000
|
| 390 |
+
0.0009393820000000 0.0006503120000000 0.0060647400000000
|
| 391 |
+
0.0058660600000000 -0.0001623680000000 -0.0063913200000000
|
| 392 |
+
-0.0003884280000000 0.0050584900000000 -0.0023169100000000
|
| 393 |
+
0.0042740700000000 -0.0089409100000000 0.0017472900000000
|
| 394 |
+
-0.0048761300000000 -0.0074962000000000 -0.0074381900000000
|
| 395 |
+
0.0000000000000000 0.0000000000000000 0.0000000000000000
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_008/vasprun.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/INCAR
ADDED
|
@@ -0,0 +1,24 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
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|
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|
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|
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|
|
|
|
| 1 |
+
Global Parameters
|
| 2 |
+
NCORE = 24
|
| 3 |
+
ISTART = 1 (Read existing wavefunction, if there)
|
| 4 |
+
ISPIN = 1 (Non-Spin polarised DFT)
|
| 5 |
+
LREAL = .FALSE. (Projection operators: automatic)
|
| 6 |
+
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
|
| 7 |
+
LWAVE = .FALSE. (Write WAVECAR for continuation)
|
| 8 |
+
LCHARG = .FALSE. (Write CHGCAR)
|
| 9 |
+
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
|
| 10 |
+
LASPH = .TRUE. (Give more accurate total energies)
|
| 11 |
+
PREC = Accurate (Avoids aliasing errors)
|
| 12 |
+
ALGO = Fast
|
| 13 |
+
IVDW = 11
|
| 14 |
+
|
| 15 |
+
Ionic Relaxation
|
| 16 |
+
IBRION = 2 (Conjugate gradient algorithm)[web:1]
|
| 17 |
+
ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
|
| 18 |
+
NSW = 500 (Number of ionic steps)[web:1]
|
| 19 |
+
EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
|
| 20 |
+
POTIM = 0.5 (Trial step size scaling)[web:1]
|
| 21 |
+
NELM = 100 (Max electronic SCF steps)
|
| 22 |
+
EDIFF = 1E-05 (Electronic energy convergence)
|
| 23 |
+
ISMEAR = 0 (Gaussian smearing)
|
| 24 |
+
SIGMA = 0.05 (Slightly wider for metals/relaxation)
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/KPOINTS
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
K-Spacing Value to Generate K-Mesh: 0.030
|
| 2 |
+
0
|
| 3 |
+
Monkhorst-Pack
|
| 4 |
+
1 1 1
|
| 5 |
+
0.0 0.0 0.0
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/OUTCAR
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/POSCAR
ADDED
|
@@ -0,0 +1,395 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
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|
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|
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|
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|
|
|
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|
|
|
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|
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|
|
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|
|
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|
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|
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|
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|
|
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|
|
|
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|
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|
|
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|
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|
|
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|
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|
|
|
|
|
|
|
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|
|
|
|
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|
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|
|
|
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|
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|
|
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|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
C H
|
| 2 |
+
1.0000000000000000
|
| 3 |
+
24.4948000000000015 0.0000000000000000 0.0000000000000000
|
| 4 |
+
0.0000000000000000 21.2405000000000008 0.0000000000000000
|
| 5 |
+
0.0000000000000000 0.0000000000000000 20.0000000000000000
|
| 6 |
+
C H
|
| 7 |
+
192 1
|
| 8 |
+
Cartesian
|
| 9 |
+
2.6547254812945851 2.5567580780844161 10.5066072684739016
|
| 10 |
+
12.3329843533750871 16.0585866397434138 9.5571629676924470
|
| 11 |
+
15.8493904089397653 18.0581754548606739 10.2087538939015374
|
| 12 |
+
14.7161100217080048 20.3306698072667125 10.2764024091484441
|
| 13 |
+
16.0767869727764641 20.8495770573925334 10.3274302176316084
|
| 14 |
+
16.0435845138962527 16.6147184390323090 10.0844927619498339
|
| 15 |
+
13.6711722501664266 16.5456654778022170 9.8052072099986951
|
| 16 |
+
14.6615722331331195 18.8421788447935867 10.1660344599991710
|
| 17 |
+
13.5531716170167655 18.0173979217277598 9.9155896303427244
|
| 18 |
+
16.6713832838095399 3.7862549008746789 10.1926979025004947
|
| 19 |
+
16.2491094232039330 13.6644821609434519 9.8828338091007151
|
| 20 |
+
17.7941990578421496 2.8642379950191250 10.2584279183779312
|
| 21 |
+
17.6623438963030601 1.4945589953648772 10.3241447366234382
|
| 22 |
+
17.3112330396675631 5.0580540347563563 10.1301295646531422
|
| 23 |
+
20.1826334031502199 1.3522739818203628 10.3336622769250805
|
| 24 |
+
20.2856168174436036 2.7974910599811280 10.2652563910252184
|
| 25 |
+
18.7407041672390271 4.8953110209705955 10.1490529830249123
|
| 26 |
+
19.0784279828660353 3.5311469588075108 10.2247192297407743
|
| 27 |
+
19.3546786904855388 6.1637455288891827 10.0755487691761729
|
| 28 |
+
19.7656696830664060 10.5091901288615919 9.8426378915413135
|
| 29 |
+
17.2363625862089265 9.2661496907635001 9.8998145966031146
|
| 30 |
+
18.8838892220658003 0.6988747625814472 10.3475038124004559
|
| 31 |
+
18.2735747081992450 7.1130362996369536 10.0245870834532447
|
| 32 |
+
12.7898088847410136 11.2480791003614229 9.5865192146428537
|
| 33 |
+
12.4765437383224889 13.5566375020713554 9.5587455554827230
|
| 34 |
+
16.2972654596743887 0.9974809127630515 10.3274663889403353
|
| 35 |
+
13.5711631867404172 0.0632614791706384 10.3039823103874912
|
| 36 |
+
15.1823331669885171 1.8896245095774162 10.2764947615807216
|
| 37 |
+
13.7902983784425377 1.5003023702609506 10.2557060330733858
|
| 38 |
+
15.3475821421888110 3.2968147138428363 10.1974264538118291
|
| 39 |
+
13.7479741948932261 5.2943039085294856 9.9831045136017753
|
| 40 |
+
14.0112392312586085 3.9015911239535379 10.1127748854688999
|
| 41 |
+
12.2294127117067077 7.0206292194989270 9.7322734723916877
|
| 42 |
+
14.9679628661610291 9.5356721646637581 9.8163698355583762
|
| 43 |
+
14.8908657335621832 15.7878437223643289 9.9065734948973940
|
| 44 |
+
12.5167517043428287 9.8483028432467634 9.6092063603098961
|
| 45 |
+
13.4972118502101157 7.6152441579669921 9.8015857432981477
|
| 46 |
+
12.3588379846760237 5.6308199035401545 9.8486904473575319
|
| 47 |
+
14.4882364388066236 6.6038899559392910 9.9412281072946502
|
| 48 |
+
13.6581821025280767 9.0161175999212695 9.7448946426285090
|
| 49 |
+
15.8132346868446856 7.1458179403652817 9.9802290737809312
|
| 50 |
+
13.9396580019618170 13.3049577955967617 9.6790797498706507
|
| 51 |
+
15.3873255997101079 10.9072960837471378 9.7702696195501346
|
| 52 |
+
14.1722890426679342 11.8299910038609255 9.6765165109707514
|
| 53 |
+
14.9899241370837597 14.2820515649284463 9.8152876696071623
|
| 54 |
+
15.9968477956611430 8.5695313596370539 9.9107505292680447
|
| 55 |
+
12.9397743922954032 2.8693989124396793 10.1473309142433603
|
| 56 |
+
19.7549143830871152 9.0515613513770656 9.8875920206599730
|
| 57 |
+
18.4426164533637156 8.4989143911327645 9.9403214751991040
|
| 58 |
+
22.2915473949832759 8.2192341185861402 9.8063408431513555
|
| 59 |
+
21.9497184325562849 5.8660766483318234 10.0035246418578776
|
| 60 |
+
20.8729393955113487 8.0630112253463277 9.9044381090524993
|
| 61 |
+
22.9203161161831019 6.9010377586158054 9.8485806740431201
|
| 62 |
+
22.4444415344184165 13.0210899559144249 10.0554617273676161
|
| 63 |
+
20.7589751702502312 15.9384493051172953 10.2336133937815212
|
| 64 |
+
24.1645944112797224 14.5848813071142249 10.6570141684941184
|
| 65 |
+
22.8268493174084242 14.3123205360504677 10.3766765677798212
|
| 66 |
+
22.4715520308464711 10.7227252360207750 9.8117649326450103
|
| 67 |
+
20.6660682541480689 6.6118737669438774 10.0141944069387154
|
| 68 |
+
23.3429252252832100 11.8587663361358135 9.9266168893032951
|
| 69 |
+
22.1187853548347775 15.6075867862358599 10.3967616230230853
|
| 70 |
+
21.0267538320263974 11.2041537282946244 9.8386807936364669
|
| 71 |
+
21.1500955583088270 19.6696374297152765 10.3610711192496527
|
| 72 |
+
23.0190442567133147 18.0449572750258227 10.4848881023448364
|
| 73 |
+
21.6579138905730133 18.3456110050070187 10.3493891359919186
|
| 74 |
+
24.3279754592367183 15.9656072942842151 10.7926229263973763
|
| 75 |
+
22.0793854916754526 20.7545508972627850 10.4202447713051534
|
| 76 |
+
23.1398018721924181 16.6323639318683014 10.5869325025731431
|
| 77 |
+
24.0618977535081449 19.1037717022242042 10.5355154597991749
|
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| 302 |
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| 303 |
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| 304 |
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| 305 |
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| 306 |
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0.0049395000000000 0.0025895600000000 0.0031105000000000
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| 307 |
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| 308 |
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0.0039830600000000 -0.0007434510000000 0.0004817520000000
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| 309 |
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| 310 |
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0.0068798500000000 0.0000613445000000 0.0090654600000000
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| 311 |
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| 312 |
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0.0034208700000000 -0.0011264900000000 0.0024638700000000
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| 313 |
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| 314 |
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| 315 |
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| 316 |
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| 317 |
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| 318 |
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| 319 |
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| 320 |
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| 321 |
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| 322 |
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| 326 |
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| 327 |
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| 328 |
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| 329 |
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0.0061346100000000 0.0003099200000000 -0.0026184500000000
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| 330 |
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0.0018569500000000 0.0036827400000000 -0.0000055095600000
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| 331 |
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0.0033945800000000 0.0009897440000000 0.0001299930000000
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| 332 |
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0.0000514278000000 -0.0045375600000000 0.0006791850000000
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| 333 |
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| 334 |
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| 335 |
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| 337 |
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| 339 |
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| 343 |
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| 347 |
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| 348 |
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| 349 |
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0.0032002100000000 -0.0029712900000000 -0.0009103610000000
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0.0013719100000000 0.0032136700000000 0.0001389080000000
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0.0047952800000000 -0.0058322600000000 -0.0055031100000000
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0.0036345100000000 -0.0017415600000000 0.0028834900000000
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| 380 |
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0.0000786098000000 -0.0041149300000000 -0.0015888400000000
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| 381 |
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-0.0009907430000000 0.0002393880000000 -0.0082019800000000
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| 382 |
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-0.0016333300000000 -0.0022663800000000 -0.0037569300000000
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| 383 |
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-0.0054812600000000 -0.0041255100000000 0.0002955050000000
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| 384 |
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0.0035664800000000 0.0051557000000000 -0.0017313500000000
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| 385 |
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0.0075178800000000 0.0049574100000000 0.0045948400000000
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| 386 |
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0.0004870060000000 -0.0031525900000000 0.0017704600000000
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| 387 |
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0.0034860500000000 0.0042101900000000 -0.0018449000000000
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| 388 |
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| 389 |
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0.0089138000000000 0.0039749100000000 0.0033537300000000
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| 390 |
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0.0009393820000000 0.0006503120000000 0.0060647400000000
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| 391 |
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0.0058660600000000 -0.0001623680000000 -0.0063913200000000
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| 392 |
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| 393 |
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0.0042740700000000 -0.0089409100000000 0.0017472900000000
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| 394 |
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-0.0048761300000000 -0.0074962000000000 -0.0074381900000000
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| 395 |
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0.0000000000000000 0.0000000000000000 0.0000000000000000
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_009/vasprun.xml
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/INCAR
ADDED
|
@@ -0,0 +1,24 @@
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
| 1 |
+
Global Parameters
|
| 2 |
+
NCORE = 24
|
| 3 |
+
ISTART = 1 (Read existing wavefunction, if there)
|
| 4 |
+
ISPIN = 1 (Non-Spin polarised DFT)
|
| 5 |
+
LREAL = .FALSE. (Projection operators: automatic)
|
| 6 |
+
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
|
| 7 |
+
LWAVE = .FALSE. (Write WAVECAR for continuation)
|
| 8 |
+
LCHARG = .FALSE. (Write CHGCAR)
|
| 9 |
+
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
|
| 10 |
+
LASPH = .TRUE. (Give more accurate total energies)
|
| 11 |
+
PREC = Accurate (Avoids aliasing errors)
|
| 12 |
+
ALGO = Fast
|
| 13 |
+
IVDW = 11
|
| 14 |
+
|
| 15 |
+
Ionic Relaxation
|
| 16 |
+
IBRION = 2 (Conjugate gradient algorithm)[web:1]
|
| 17 |
+
ISIF = 2 (Relax ions only, fixed cell volume/shape)[web:1]
|
| 18 |
+
NSW = 500 (Number of ionic steps)[web:1]
|
| 19 |
+
EDIFFG = -0.01 (Stop if max force < 0.01 eV/Å)[web:1][web:11]
|
| 20 |
+
POTIM = 0.5 (Trial step size scaling)[web:1]
|
| 21 |
+
NELM = 100 (Max electronic SCF steps)
|
| 22 |
+
EDIFF = 1E-05 (Electronic energy convergence)
|
| 23 |
+
ISMEAR = 0 (Gaussian smearing)
|
| 24 |
+
SIGMA = 0.05 (Slightly wider for metals/relaxation)
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/KPOINTS
ADDED
|
@@ -0,0 +1,5 @@
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|
|
|
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|
|
|
|
|
|
|
|
|
| 1 |
+
K-Spacing Value to Generate K-Mesh: 0.030
|
| 2 |
+
0
|
| 3 |
+
Monkhorst-Pack
|
| 4 |
+
1 1 1
|
| 5 |
+
0.0 0.0 0.0
|
dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/OUTCAR
ADDED
|
@@ -0,0 +1,3 @@
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|
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|
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|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:a5c06a1188102706301fc6cc160d8b70a53602b8885e41146bec29f2aa665a70
|
| 3 |
+
size 10906349
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/POSCAR
ADDED
|
@@ -0,0 +1,395 @@
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|
| 1 |
+
C H
|
| 2 |
+
1.0000000000000000
|
| 3 |
+
24.4948000000000015 0.0000000000000000 0.0000000000000000
|
| 4 |
+
0.0000000000000000 21.2405000000000008 0.0000000000000000
|
| 5 |
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dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_010/vasprun.xml
ADDED
|
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See raw diff
|
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