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epc_ml_data

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  1. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/calc.py +11 -0
  2. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.json +15 -0
  3. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.release.json +8 -0
  4. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/nscf.in +90 -0
  5. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/pw2bgw.in +7 -0
  6. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/scf.in +87 -0
  7. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/calc.py +11 -0
  8. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.json +15 -0
  9. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.release.json +8 -0
  10. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/nscf.in +90 -0
  11. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/pw2bgw.in +7 -0
  12. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/scf.in +87 -0
  13. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/calc.py +11 -0
  14. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.json +15 -0
  15. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.release.json +8 -0
  16. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/nscf.in +90 -0
  17. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/pw2bgw.in +7 -0
  18. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/scf.in +87 -0
  19. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/calc.py +11 -0
  20. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.json +15 -0
  21. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.release.json +8 -0
  22. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/nscf.in +90 -0
  23. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/pw2bgw.in +7 -0
  24. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/scf.in +87 -0
  25. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/nscf.in +90 -0
  26. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/calc.py +11 -0
  27. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/meta.release.json +8 -0
  28. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/nscf.in +90 -0
  29. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/pw2bgw.in +7 -0
  30. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/calc.py +11 -0
  31. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.json +15 -0
  32. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.release.json +8 -0
  33. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/nscf.in +90 -0
  34. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/pw2bgw.in +7 -0
  35. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/scf.in +87 -0
  36. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/calc.py +11 -0
  37. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.json +15 -0
  38. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.release.json +8 -0
  39. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/nscf.in +90 -0
  40. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/pw2bgw.in +7 -0
  41. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/scf.in +87 -0
  42. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/calc.py +11 -0
  43. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.json +15 -0
  44. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.release.json +8 -0
  45. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/nscf.in +90 -0
  46. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/pw2bgw.in +7 -0
  47. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/scf.in +87 -0
  48. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/calc.py +11 -0
  49. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.json +15 -0
  50. releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.release.json +8 -0
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/calc.py ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ from HPRO import PW2AOkernel
2
+
3
+ kernel = PW2AOkernel(
4
+ lcao_interface='siesta',
5
+ lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
6
+ hrdata_interface='qe-bgw',
7
+ vscdir='./VSC',
8
+ upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
9
+ ecutwfn=30,
10
+ )
11
+ kernel.run_pw2ao_rs('./aohamiltonian')
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.json ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "idx": 64,
3
+ "local_idx": 4,
4
+ "prefix": "diamond-zg-A1-064",
5
+ "amplitude_ang": 0.01,
6
+ "n_atoms": 54,
7
+ "sc_size": [
8
+ 3,
9
+ 3,
10
+ 3
11
+ ],
12
+ "lattice_ang": 3.5473290000000004,
13
+ "seed": 1042,
14
+ "clean_axis": "more_same_distribution_data"
15
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.release.json ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "dataset": "zg_train_a1_clean",
3
+ "frame_id": "disp-064",
4
+ "has_aohamiltonian": true,
5
+ "has_ki_hamiltonian": false,
6
+ "has_overlap": true,
7
+ "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-064"
8
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/nscf.in ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ prefix = 'diamond-zg-A1-064'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ nbnd = 120
14
+ /
15
+
16
+ &ELECTRONS
17
+ diagonalization = 'david'
18
+ mixing_mode = 'plain'
19
+ mixing_beta = 0.70
20
+ conv_thr = 1.0d-14
21
+ /
22
+
23
+ CELL_PARAMETERS angstrom
24
+ 0.0000000000 5.3209935000 5.3209935000
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+ 5.3209935000 0.0000000000 5.3209935000
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+ 5.3209935000 5.3209935000 0.0000000000
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+
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+ ATOMIC_SPECIES
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+ C 12.011 C-PBE-NLCC.upf
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+
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+ ATOMIC_POSITIONS crystal
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+ C 0.999606109910 0.997990445717 0.000508658425
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+ C 0.082015046186 0.085325041996 0.083848704931
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+ C 0.001647813416 0.000096543036 0.331489631619
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+ C 0.750063262278 0.750432047975 0.751341443217
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+
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+ K_POINTS crystal
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+ 2
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+ 0.0000000000 0.0000000000 0.0000000000 1.0
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+ 0.0000000000 1.0800000000 1.0800000000 1.0
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/pw2bgw.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &input_pw2bgw
2
+ prefix = 'diamond-zg-A1-064'
3
+ outdir = './tmp'
4
+ real_or_complex = 2
5
+ vscg_flag = .true.
6
+ vscg_file = 'VSC'
7
+ /
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/scf.in ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ prefix = 'diamond-zg-A1-064'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ /
14
+
15
+ &ELECTRONS
16
+ diagonalization = 'david'
17
+ mixing_mode = 'plain'
18
+ mixing_beta = 0.70
19
+ conv_thr = 1.0d-14
20
+ /
21
+
22
+ CELL_PARAMETERS angstrom
23
+ 0.0000000000 5.3209935000 5.3209935000
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+ 5.3209935000 0.0000000000 5.3209935000
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+ 5.3209935000 5.3209935000 0.0000000000
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+
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+ ATOMIC_SPECIES
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+ C 12.011 C-PBE-NLCC.upf
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+
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+ ATOMIC_POSITIONS crystal
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+ C 0.999606109910 0.997990445717 0.000508658425
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+ C 0.082015046186 0.085325041996 0.083848704931
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releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/calc.py ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ from HPRO import PW2AOkernel
2
+
3
+ kernel = PW2AOkernel(
4
+ lcao_interface='siesta',
5
+ lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
6
+ hrdata_interface='qe-bgw',
7
+ vscdir='./VSC',
8
+ upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
9
+ ecutwfn=30,
10
+ )
11
+ kernel.run_pw2ao_rs('./aohamiltonian')
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.json ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "idx": 66,
3
+ "local_idx": 6,
4
+ "prefix": "diamond-zg-A1-066",
5
+ "amplitude_ang": 0.01,
6
+ "n_atoms": 54,
7
+ "sc_size": [
8
+ 3,
9
+ 3,
10
+ 3
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+ ],
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+ "lattice_ang": 3.5473290000000004,
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+ "seed": 1042,
14
+ "clean_axis": "more_same_distribution_data"
15
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.release.json ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "dataset": "zg_train_a1_clean",
3
+ "frame_id": "disp-066",
4
+ "has_aohamiltonian": true,
5
+ "has_ki_hamiltonian": false,
6
+ "has_overlap": true,
7
+ "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-066"
8
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/nscf.in ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ prefix = 'diamond-zg-A1-066'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ nbnd = 120
14
+ /
15
+
16
+ &ELECTRONS
17
+ diagonalization = 'david'
18
+ mixing_mode = 'plain'
19
+ mixing_beta = 0.70
20
+ conv_thr = 1.0d-14
21
+ /
22
+
23
+ CELL_PARAMETERS angstrom
24
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28
+ ATOMIC_SPECIES
29
+ C 12.011 C-PBE-NLCC.upf
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31
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releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/pw2bgw.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &input_pw2bgw
2
+ prefix = 'diamond-zg-A1-066'
3
+ outdir = './tmp'
4
+ real_or_complex = 2
5
+ vscg_flag = .true.
6
+ vscg_file = 'VSC'
7
+ /
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/scf.in ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ prefix = 'diamond-zg-A1-066'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
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+ ntyp = 1
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+ ecutwfc = 80.0
13
+ /
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+
15
+ &ELECTRONS
16
+ diagonalization = 'david'
17
+ mixing_mode = 'plain'
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+ mixing_beta = 0.70
19
+ conv_thr = 1.0d-14
20
+ /
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22
+ CELL_PARAMETERS angstrom
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28
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releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/calc.py ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ from HPRO import PW2AOkernel
2
+
3
+ kernel = PW2AOkernel(
4
+ lcao_interface='siesta',
5
+ lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
6
+ hrdata_interface='qe-bgw',
7
+ vscdir='./VSC',
8
+ upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
9
+ ecutwfn=30,
10
+ )
11
+ kernel.run_pw2ao_rs('./aohamiltonian')
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.json ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "idx": 68,
3
+ "local_idx": 8,
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+ "prefix": "diamond-zg-A1-068",
5
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+ "lattice_ang": 3.5473290000000004,
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+ "seed": 1042,
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+ "clean_axis": "more_same_distribution_data"
15
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.release.json ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "dataset": "zg_train_a1_clean",
3
+ "frame_id": "disp-068",
4
+ "has_aohamiltonian": true,
5
+ "has_ki_hamiltonian": false,
6
+ "has_overlap": true,
7
+ "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-068"
8
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/nscf.in ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ prefix = 'diamond-zg-A1-068'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ nbnd = 120
14
+ /
15
+
16
+ &ELECTRONS
17
+ diagonalization = 'david'
18
+ mixing_mode = 'plain'
19
+ mixing_beta = 0.70
20
+ conv_thr = 1.0d-14
21
+ /
22
+
23
+ CELL_PARAMETERS angstrom
24
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28
+ ATOMIC_SPECIES
29
+ C 12.011 C-PBE-NLCC.upf
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31
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releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/pw2bgw.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &input_pw2bgw
2
+ prefix = 'diamond-zg-A1-068'
3
+ outdir = './tmp'
4
+ real_or_complex = 2
5
+ vscg_flag = .true.
6
+ vscg_file = 'VSC'
7
+ /
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/scf.in ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
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+ prefix = 'diamond-zg-A1-068'
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+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
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+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
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+ ntyp = 1
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+ ecutwfc = 80.0
13
+ /
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+
15
+ &ELECTRONS
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+ diagonalization = 'david'
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+ mixing_mode = 'plain'
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+ mixing_beta = 0.70
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+ conv_thr = 1.0d-14
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+ /
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+
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+ CELL_PARAMETERS angstrom
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releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/calc.py ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ from HPRO import PW2AOkernel
2
+
3
+ kernel = PW2AOkernel(
4
+ lcao_interface='siesta',
5
+ lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
6
+ hrdata_interface='qe-bgw',
7
+ vscdir='./VSC',
8
+ upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
9
+ ecutwfn=30,
10
+ )
11
+ kernel.run_pw2ao_rs('./aohamiltonian')
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.json ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "idx": 71,
3
+ "local_idx": 11,
4
+ "prefix": "diamond-zg-A1-071",
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+ "amplitude_ang": 0.01,
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+ "lattice_ang": 3.5473290000000004,
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+ "seed": 1042,
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+ "clean_axis": "more_same_distribution_data"
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+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.release.json ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "dataset": "zg_train_a1_clean",
3
+ "frame_id": "disp-071",
4
+ "has_aohamiltonian": true,
5
+ "has_ki_hamiltonian": false,
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+ "has_overlap": true,
7
+ "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-071"
8
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/nscf.in ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ prefix = 'diamond-zg-A1-071'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
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+
8
+ &SYSTEM
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+ ibrav = 0
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+ nat = 54
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+ ntyp = 1
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+ ecutwfc = 80.0
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+ nbnd = 120
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+ /
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+
16
+ &ELECTRONS
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+ diagonalization = 'david'
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+ mixing_mode = 'plain'
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+ mixing_beta = 0.70
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+ conv_thr = 1.0d-14
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+ /
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+
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+ CELL_PARAMETERS angstrom
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releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/pw2bgw.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &input_pw2bgw
2
+ prefix = 'diamond-zg-A1-071'
3
+ outdir = './tmp'
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+ real_or_complex = 2
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+ vscg_file = 'VSC'
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+ /
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/scf.in ADDED
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1
+ &CONTROL
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+ /
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+ &SYSTEM
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releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/nscf.in ADDED
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+ C 0.749784572228 0.746326859497 0.086611314201
82
+ C 0.665696871119 0.668805681795 0.332982948306
83
+ C 0.747609098021 0.751894569662 0.414939685989
84
+ C 0.666257389910 0.668573826212 0.663675293186
85
+ C 0.751418419114 0.750599838300 0.746697876586
86
+
87
+ K_POINTS crystal
88
+ 2
89
+ 0.0000000000 0.0000000000 0.0000000000 1.0
90
+ 0.0000000000 1.0800000000 1.0800000000 1.0
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/calc.py ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ from HPRO import PW2AOkernel
2
+
3
+ kernel = PW2AOkernel(
4
+ lcao_interface='siesta',
5
+ lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
6
+ hrdata_interface='qe-bgw',
7
+ vscdir='./VSC',
8
+ upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
9
+ ecutwfn=30,
10
+ )
11
+ kernel.run_pw2ao_rs('./aohamiltonian')
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/meta.release.json ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "dataset": "zg_train_a1_clean",
3
+ "frame_id": "disp-076",
4
+ "has_aohamiltonian": true,
5
+ "has_ki_hamiltonian": false,
6
+ "has_overlap": true,
7
+ "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-076"
8
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/nscf.in ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ prefix = 'diamond-zg-A1-076'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ nbnd = 120
14
+ /
15
+
16
+ &ELECTRONS
17
+ diagonalization = 'david'
18
+ mixing_mode = 'plain'
19
+ mixing_beta = 0.70
20
+ conv_thr = 1.0d-14
21
+ /
22
+
23
+ CELL_PARAMETERS angstrom
24
+ 0.0000000000 5.3209935000 5.3209935000
25
+ 5.3209935000 0.0000000000 5.3209935000
26
+ 5.3209935000 5.3209935000 0.0000000000
27
+
28
+ ATOMIC_SPECIES
29
+ C 12.011 C-PBE-NLCC.upf
30
+
31
+ ATOMIC_POSITIONS crystal
32
+ C 0.999905394061 0.994846190249 0.003107859084
33
+ C 0.085132516313 0.081859741364 0.083248406168
34
+ C 0.000907023495 0.999497557333 0.334038824986
35
+ C 0.082462061244 0.082533800730 0.418172292435
36
+ C 0.998681257586 0.001336398109 0.667478119941
37
+ C 0.084166618822 0.079557272996 0.750174711180
38
+ C 0.999140754856 0.333697367717 0.999765786379
39
+ C 0.083066541817 0.413236542786 0.086193003457
40
+ C 0.000526710154 0.334691341492 0.332903384070
41
+ C 0.080595543681 0.415639908316 0.418902272291
42
+ C 0.998947137240 0.334110271916 0.666515298411
43
+ C 0.083441801339 0.419247274189 0.749688905567
44
+ C 0.999620451913 0.667025282285 0.000243113052
45
+ C 0.083223040549 0.749643765494 0.084432742691
46
+ C 0.000187393367 0.666533083583 0.334018648716
47
+ C 0.084609567167 0.750035350002 0.416640144547
48
+ C 0.999479077637 0.667660651234 0.666718299266
49
+ C 0.081114057975 0.749007222559 0.751709761937
50
+ C 0.331144779252 0.001404657818 0.999820762023
51
+ C 0.415080601057 0.085268878996 0.083103426641
52
+ C 0.331556003240 0.000844847429 0.333039147442
53
+ C 0.417975342867 0.083924833361 0.415735515097
54
+ C 0.335547886225 0.999108114375 0.666343330550
55
+ C 0.416193859214 0.083785675932 0.748349558818
56
+ C 0.333617294358 0.334475915268 0.998340962770
57
+ C 0.413790494701 0.417003118818 0.086436748468
58
+ C 0.334533696693 0.333461430413 0.333040724771
59
+ C 0.416712062561 0.417474032833 0.414045330200
60
+ C 0.332284794339 0.332980957181 0.668498719287
61
+ C 0.415578494681 0.416845964923 0.750890029956
62
+ C 0.335097376938 0.665645105555 0.003467332693
63
+ C 0.415064577370 0.751970659555 0.084738664734
64
+ C 0.332433298100 0.664971982404 0.336015222551
65
+ C 0.418005005481 0.748548548856 0.415173243702
66
+ C 0.330146296517 0.666609827854 0.668753741086
67
+ C 0.414982474778 0.750806554667 0.752506852868
68
+ C 0.665528535068 0.997302960102 0.001323425763
69
+ C 0.752083456784 0.081755781169 0.082731323666
70
+ C 0.668166019551 0.999015159355 0.332671052760
71
+ C 0.748792544425 0.084351410384 0.416203538269
72
+ C 0.666419459336 0.000312621829 0.667119526889
73
+ C 0.750830073404 0.085043350161 0.749658665127
74
+ C 0.668259921488 0.332450996517 0.001827752952
75
+ C 0.750404478959 0.420330152620 0.082159068573
76
+ C 0.667382791502 0.334662743274 0.331950424282
77
+ C 0.749872849229 0.417224361285 0.416017261696
78
+ C 0.666908308227 0.332394206339 0.667966517651
79
+ C 0.752709053824 0.416408093498 0.747200476873
80
+ C 0.664788821870 0.667220608442 0.999552302617
81
+ C 0.748593682152 0.751459585407 0.082718899407
82
+ C 0.664775798734 0.669848724629 0.333014933690
83
+ C 0.749917449003 0.748656883374 0.417671493050
84
+ C 0.665439978348 0.668789017240 0.667934900381
85
+ C 0.749698603642 0.752573931922 0.747459244244
86
+
87
+ K_POINTS crystal
88
+ 2
89
+ 0.0000000000 0.0000000000 0.0000000000 1.0
90
+ 0.0000000000 1.0800000000 1.0800000000 1.0
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/pw2bgw.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &input_pw2bgw
2
+ prefix = 'diamond-zg-A1-076'
3
+ outdir = './tmp'
4
+ real_or_complex = 2
5
+ vscg_flag = .true.
6
+ vscg_file = 'VSC'
7
+ /
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/calc.py ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ from HPRO import PW2AOkernel
2
+
3
+ kernel = PW2AOkernel(
4
+ lcao_interface='siesta',
5
+ lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
6
+ hrdata_interface='qe-bgw',
7
+ vscdir='./VSC',
8
+ upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
9
+ ecutwfn=30,
10
+ )
11
+ kernel.run_pw2ao_rs('./aohamiltonian')
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.json ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "idx": 82,
3
+ "local_idx": 22,
4
+ "prefix": "diamond-zg-A1-082",
5
+ "amplitude_ang": 0.03,
6
+ "n_atoms": 54,
7
+ "sc_size": [
8
+ 3,
9
+ 3,
10
+ 3
11
+ ],
12
+ "lattice_ang": 3.5473290000000004,
13
+ "seed": 1042,
14
+ "clean_axis": "more_same_distribution_data"
15
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.release.json ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "dataset": "zg_train_a1_clean",
3
+ "frame_id": "disp-082",
4
+ "has_aohamiltonian": true,
5
+ "has_ki_hamiltonian": false,
6
+ "has_overlap": true,
7
+ "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-082"
8
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/nscf.in ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ prefix = 'diamond-zg-A1-082'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ nbnd = 120
14
+ /
15
+
16
+ &ELECTRONS
17
+ diagonalization = 'david'
18
+ mixing_mode = 'plain'
19
+ mixing_beta = 0.70
20
+ conv_thr = 1.0d-14
21
+ /
22
+
23
+ CELL_PARAMETERS angstrom
24
+ 0.0000000000 5.3209935000 5.3209935000
25
+ 5.3209935000 0.0000000000 5.3209935000
26
+ 5.3209935000 5.3209935000 0.0000000000
27
+
28
+ ATOMIC_SPECIES
29
+ C 12.011 C-PBE-NLCC.upf
30
+
31
+ ATOMIC_POSITIONS crystal
32
+ C 0.991316919963 0.003910135452 0.999758394469
33
+ C 0.082951469584 0.080413473991 0.089583960843
34
+ C 0.004679295486 0.999019918239 0.328228982331
35
+ C 0.077377504621 0.081878061836 0.418038005214
36
+ C 0.000453060636 0.002735137425 0.669491606522
37
+ C 0.087846019037 0.082658314440 0.744126575135
38
+ C 0.997766768631 0.334084149198 0.001321871317
39
+ C 0.087188920792 0.416622313427 0.083440744694
40
+ C 0.995609446460 0.336259024389 0.334901575135
41
+ C 0.074010213250 0.416720772980 0.423449822869
42
+ C 0.991241841585 0.335831787835 0.670285935161
43
+ C 0.088703797612 0.409803123411 0.751673234575
44
+ C 0.003988021481 0.670059221540 0.993864994739
45
+ C 0.077896683793 0.743641106132 0.087988420218
46
+ C 0.001507255606 0.670470093215 0.329754494875
47
+ C 0.074791383863 0.754493138793 0.426617142641
48
+ C 0.002994947207 0.663049991746 0.671379292721
49
+ C 0.084507891854 0.754215785517 0.750516424097
50
+ C 0.329372194949 0.997779006249 0.000435962302
51
+ C 0.416650164047 0.076630896280 0.087624918032
52
+ C 0.334823934814 0.999057966784 0.334378371159
53
+ C 0.414590057570 0.084380835824 0.420805843036
54
+ C 0.334636743794 0.998556636714 0.667407547874
55
+ C 0.418684501285 0.086158189012 0.744381398432
56
+ C 0.344648922039 0.330524798716 0.999699985322
57
+ C 0.416197104766 0.422680833601 0.080935172575
58
+ C 0.334678605138 0.334638794216 0.332174621475
59
+ C 0.421041236044 0.417697341257 0.410930785146
60
+ C 0.337272719717 0.334047493640 0.669861636529
61
+ C 0.414224446632 0.416648094544 0.748637025620
62
+ C 0.334060537703 0.671193635615 0.989973955923
63
+ C 0.414424402966 0.749613582063 0.082373159564
64
+ C 0.331536175976 0.667751510687 0.337803448933
65
+ C 0.415892783682 0.745489071029 0.414875834348
66
+ C 0.336042098040 0.663396539499 0.667607128892
67
+ C 0.411719211658 0.761921595788 0.743013518236
68
+ C 0.669876949262 0.001352519402 0.996615026321
69
+ C 0.756246446429 0.077051659364 0.083780171038
70
+ C 0.666196920622 0.987439363367 0.335269783859
71
+ C 0.752313742505 0.085836945928 0.418287132763
72
+ C 0.654972870302 0.003531253263 0.676238194004
73
+ C 0.756145080910 0.079512694207 0.757205756898
74
+ C 0.655761274037 0.328588369915 0.999461662829
75
+ C 0.744199403876 0.409859829401 0.085976126390
76
+ C 0.670652814538 0.331794421656 0.324964516358
77
+ C 0.755045434291 0.410871436312 0.419912392940
78
+ C 0.660346697398 0.329639493551 0.668640890348
79
+ C 0.745277662387 0.413396648923 0.752297694636
80
+ C 0.667923938726 0.667615659398 0.000141019420
81
+ C 0.757008746501 0.747409299720 0.082172159741
82
+ C 0.661602857842 0.669844550982 0.332098821756
83
+ C 0.746018719549 0.756035233161 0.408527760633
84
+ C 0.666719332971 0.656820122804 0.674415489825
85
+ C 0.753965758982 0.750449298127 0.742455985676
86
+
87
+ K_POINTS crystal
88
+ 2
89
+ 0.0000000000 0.0000000000 0.0000000000 1.0
90
+ 0.0000000000 1.0800000000 1.0800000000 1.0
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/pw2bgw.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &input_pw2bgw
2
+ prefix = 'diamond-zg-A1-082'
3
+ outdir = './tmp'
4
+ real_or_complex = 2
5
+ vscg_flag = .true.
6
+ vscg_file = 'VSC'
7
+ /
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/scf.in ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ prefix = 'diamond-zg-A1-082'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ /
14
+
15
+ &ELECTRONS
16
+ diagonalization = 'david'
17
+ mixing_mode = 'plain'
18
+ mixing_beta = 0.70
19
+ conv_thr = 1.0d-14
20
+ /
21
+
22
+ CELL_PARAMETERS angstrom
23
+ 0.0000000000 5.3209935000 5.3209935000
24
+ 5.3209935000 0.0000000000 5.3209935000
25
+ 5.3209935000 5.3209935000 0.0000000000
26
+
27
+ ATOMIC_SPECIES
28
+ C 12.011 C-PBE-NLCC.upf
29
+
30
+ ATOMIC_POSITIONS crystal
31
+ C 0.991316919963 0.003910135452 0.999758394469
32
+ C 0.082951469584 0.080413473991 0.089583960843
33
+ C 0.004679295486 0.999019918239 0.328228982331
34
+ C 0.077377504621 0.081878061836 0.418038005214
35
+ C 0.000453060636 0.002735137425 0.669491606522
36
+ C 0.087846019037 0.082658314440 0.744126575135
37
+ C 0.997766768631 0.334084149198 0.001321871317
38
+ C 0.087188920792 0.416622313427 0.083440744694
39
+ C 0.995609446460 0.336259024389 0.334901575135
40
+ C 0.074010213250 0.416720772980 0.423449822869
41
+ C 0.991241841585 0.335831787835 0.670285935161
42
+ C 0.088703797612 0.409803123411 0.751673234575
43
+ C 0.003988021481 0.670059221540 0.993864994739
44
+ C 0.077896683793 0.743641106132 0.087988420218
45
+ C 0.001507255606 0.670470093215 0.329754494875
46
+ C 0.074791383863 0.754493138793 0.426617142641
47
+ C 0.002994947207 0.663049991746 0.671379292721
48
+ C 0.084507891854 0.754215785517 0.750516424097
49
+ C 0.329372194949 0.997779006249 0.000435962302
50
+ C 0.416650164047 0.076630896280 0.087624918032
51
+ C 0.334823934814 0.999057966784 0.334378371159
52
+ C 0.414590057570 0.084380835824 0.420805843036
53
+ C 0.334636743794 0.998556636714 0.667407547874
54
+ C 0.418684501285 0.086158189012 0.744381398432
55
+ C 0.344648922039 0.330524798716 0.999699985322
56
+ C 0.416197104766 0.422680833601 0.080935172575
57
+ C 0.334678605138 0.334638794216 0.332174621475
58
+ C 0.421041236044 0.417697341257 0.410930785146
59
+ C 0.337272719717 0.334047493640 0.669861636529
60
+ C 0.414224446632 0.416648094544 0.748637025620
61
+ C 0.334060537703 0.671193635615 0.989973955923
62
+ C 0.414424402966 0.749613582063 0.082373159564
63
+ C 0.331536175976 0.667751510687 0.337803448933
64
+ C 0.415892783682 0.745489071029 0.414875834348
65
+ C 0.336042098040 0.663396539499 0.667607128892
66
+ C 0.411719211658 0.761921595788 0.743013518236
67
+ C 0.669876949262 0.001352519402 0.996615026321
68
+ C 0.756246446429 0.077051659364 0.083780171038
69
+ C 0.666196920622 0.987439363367 0.335269783859
70
+ C 0.752313742505 0.085836945928 0.418287132763
71
+ C 0.654972870302 0.003531253263 0.676238194004
72
+ C 0.756145080910 0.079512694207 0.757205756898
73
+ C 0.655761274037 0.328588369915 0.999461662829
74
+ C 0.744199403876 0.409859829401 0.085976126390
75
+ C 0.670652814538 0.331794421656 0.324964516358
76
+ C 0.755045434291 0.410871436312 0.419912392940
77
+ C 0.660346697398 0.329639493551 0.668640890348
78
+ C 0.745277662387 0.413396648923 0.752297694636
79
+ C 0.667923938726 0.667615659398 0.000141019420
80
+ C 0.757008746501 0.747409299720 0.082172159741
81
+ C 0.661602857842 0.669844550982 0.332098821756
82
+ C 0.746018719549 0.756035233161 0.408527760633
83
+ C 0.666719332971 0.656820122804 0.674415489825
84
+ C 0.753965758982 0.750449298127 0.742455985676
85
+
86
+ K_POINTS automatic
87
+ 2 2 2 0 0 0
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/calc.py ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ from HPRO import PW2AOkernel
2
+
3
+ kernel = PW2AOkernel(
4
+ lcao_interface='siesta',
5
+ lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
6
+ hrdata_interface='qe-bgw',
7
+ vscdir='./VSC',
8
+ upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
9
+ ecutwfn=30,
10
+ )
11
+ kernel.run_pw2ao_rs('./aohamiltonian')
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.json ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "idx": 83,
3
+ "local_idx": 23,
4
+ "prefix": "diamond-zg-A1-083",
5
+ "amplitude_ang": 0.03,
6
+ "n_atoms": 54,
7
+ "sc_size": [
8
+ 3,
9
+ 3,
10
+ 3
11
+ ],
12
+ "lattice_ang": 3.5473290000000004,
13
+ "seed": 1042,
14
+ "clean_axis": "more_same_distribution_data"
15
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.release.json ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "dataset": "zg_train_a1_clean",
3
+ "frame_id": "disp-083",
4
+ "has_aohamiltonian": true,
5
+ "has_ki_hamiltonian": false,
6
+ "has_overlap": true,
7
+ "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-083"
8
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/nscf.in ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ prefix = 'diamond-zg-A1-083'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ nbnd = 120
14
+ /
15
+
16
+ &ELECTRONS
17
+ diagonalization = 'david'
18
+ mixing_mode = 'plain'
19
+ mixing_beta = 0.70
20
+ conv_thr = 1.0d-14
21
+ /
22
+
23
+ CELL_PARAMETERS angstrom
24
+ 0.0000000000 5.3209935000 5.3209935000
25
+ 5.3209935000 0.0000000000 5.3209935000
26
+ 5.3209935000 5.3209935000 0.0000000000
27
+
28
+ ATOMIC_SPECIES
29
+ C 12.011 C-PBE-NLCC.upf
30
+
31
+ ATOMIC_POSITIONS crystal
32
+ C 0.001192003696 0.996477454074 0.998801447023
33
+ C 0.086174813768 0.086093056347 0.081231641947
34
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87
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88
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89
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+ 0.0000000000 1.0800000000 1.0800000000 1.0
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/pw2bgw.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &input_pw2bgw
2
+ prefix = 'diamond-zg-A1-083'
3
+ outdir = './tmp'
4
+ real_or_complex = 2
5
+ vscg_flag = .true.
6
+ vscg_file = 'VSC'
7
+ /
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/scf.in ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ prefix = 'diamond-zg-A1-083'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ /
14
+
15
+ &ELECTRONS
16
+ diagonalization = 'david'
17
+ mixing_mode = 'plain'
18
+ mixing_beta = 0.70
19
+ conv_thr = 1.0d-14
20
+ /
21
+
22
+ CELL_PARAMETERS angstrom
23
+ 0.0000000000 5.3209935000 5.3209935000
24
+ 5.3209935000 0.0000000000 5.3209935000
25
+ 5.3209935000 5.3209935000 0.0000000000
26
+
27
+ ATOMIC_SPECIES
28
+ C 12.011 C-PBE-NLCC.upf
29
+
30
+ ATOMIC_POSITIONS crystal
31
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32
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+
86
+ K_POINTS automatic
87
+ 2 2 2 0 0 0
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/calc.py ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ from HPRO import PW2AOkernel
2
+
3
+ kernel = PW2AOkernel(
4
+ lcao_interface='siesta',
5
+ lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
6
+ hrdata_interface='qe-bgw',
7
+ vscdir='./VSC',
8
+ upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
9
+ ecutwfn=30,
10
+ )
11
+ kernel.run_pw2ao_rs('./aohamiltonian')
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.json ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "idx": 85,
3
+ "local_idx": 25,
4
+ "prefix": "diamond-zg-A1-085",
5
+ "amplitude_ang": 0.03,
6
+ "n_atoms": 54,
7
+ "sc_size": [
8
+ 3,
9
+ 3,
10
+ 3
11
+ ],
12
+ "lattice_ang": 3.5473290000000004,
13
+ "seed": 1042,
14
+ "clean_axis": "more_same_distribution_data"
15
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.release.json ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "dataset": "zg_train_a1_clean",
3
+ "frame_id": "disp-085",
4
+ "has_aohamiltonian": true,
5
+ "has_ki_hamiltonian": false,
6
+ "has_overlap": true,
7
+ "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-085"
8
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/nscf.in ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ prefix = 'diamond-zg-A1-085'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ nbnd = 120
14
+ /
15
+
16
+ &ELECTRONS
17
+ diagonalization = 'david'
18
+ mixing_mode = 'plain'
19
+ mixing_beta = 0.70
20
+ conv_thr = 1.0d-14
21
+ /
22
+
23
+ CELL_PARAMETERS angstrom
24
+ 0.0000000000 5.3209935000 5.3209935000
25
+ 5.3209935000 0.0000000000 5.3209935000
26
+ 5.3209935000 5.3209935000 0.0000000000
27
+
28
+ ATOMIC_SPECIES
29
+ C 12.011 C-PBE-NLCC.upf
30
+
31
+ ATOMIC_POSITIONS crystal
32
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releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/pw2bgw.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &input_pw2bgw
2
+ prefix = 'diamond-zg-A1-085'
3
+ outdir = './tmp'
4
+ real_or_complex = 2
5
+ vscg_flag = .true.
6
+ vscg_file = 'VSC'
7
+ /
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/scf.in ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ prefix = 'diamond-zg-A1-085'
4
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
5
+ outdir = './tmp'
6
+ /
7
+
8
+ &SYSTEM
9
+ ibrav = 0
10
+ nat = 54
11
+ ntyp = 1
12
+ ecutwfc = 80.0
13
+ /
14
+
15
+ &ELECTRONS
16
+ diagonalization = 'david'
17
+ mixing_mode = 'plain'
18
+ mixing_beta = 0.70
19
+ conv_thr = 1.0d-14
20
+ /
21
+
22
+ CELL_PARAMETERS angstrom
23
+ 0.0000000000 5.3209935000 5.3209935000
24
+ 5.3209935000 0.0000000000 5.3209935000
25
+ 5.3209935000 5.3209935000 0.0000000000
26
+
27
+ ATOMIC_SPECIES
28
+ C 12.011 C-PBE-NLCC.upf
29
+
30
+ ATOMIC_POSITIONS crystal
31
+ C 0.001166091487 0.000573032891 0.003526742697
32
+ C 0.087438697890 0.082118073607 0.085888168241
33
+ C 0.006248882355 0.002148744717 0.327114626135
34
+ C 0.080540350844 0.083152781389 0.426070300328
35
+ C 0.005311651697 0.995643605208 0.669814459566
36
+ C 0.081504177423 0.090153299491 0.739312673847
37
+ C 0.999235832929 0.339091587651 0.000605219773
38
+ C 0.087331880717 0.417125765836 0.081507193213
39
+ C 0.993846040691 0.331629868965 0.338913773593
40
+ C 0.090081804787 0.417424729698 0.414377081376
41
+ C 0.998030464920 0.332655732825 0.671179588829
42
+ C 0.078067089649 0.417747109451 0.744554184148
43
+ C 0.011076727302 0.659200270724 0.002283514875
44
+ C 0.087409458312 0.750056307235 0.090011931140
45
+ C 0.998680295539 0.676907163402 0.329770972150
46
+ C 0.087654328171 0.753023328551 0.412266769769
47
+ C 0.997135830143 0.670249787380 0.663135812793
48
+ C 0.084689445118 0.751273650386 0.748470130000
49
+ C 0.332230256233 0.996047118087 0.999648478131
50
+ C 0.409438793364 0.083104430069 0.091779946412
51
+ C 0.331313538165 0.006462035387 0.327243650261
52
+ C 0.412662470511 0.080515228476 0.416016526292
53
+ C 0.341119781721 0.991956979097 0.673561019199
54
+ C 0.406780486420 0.087964301391 0.750608799756
55
+ C 0.335530096565 0.328542317851 0.998856033539
56
+ C 0.422945196495 0.414512429432 0.082774210290
57
+ C 0.336865635163 0.333402883515 0.330533788225
58
+ C 0.406746867301 0.416821078022 0.418701822153
59
+ C 0.326701509639 0.325437930715 0.682356078061
60
+ C 0.412341781251 0.426765490237 0.750708443183
61
+ C 0.333481008303 0.662962559773 0.004290932298
62
+ C 0.426046427401 0.743516631485 0.084984618738
63
+ C 0.330608785580 0.667801562769 0.329785625409
64
+ C 0.409862406463 0.755759385769 0.415963031587
65
+ C 0.329154238071 0.672869401860 0.660342549876
66
+ C 0.416851246228 0.747515547870 0.748965459445
67
+ C 0.662088691147 0.015186035123 0.994688332745
68
+ C 0.745796805066 0.091090610003 0.080561362637
69
+ C 0.661819928429 0.999191736975 0.332134170410
70
+ C 0.742473372315 0.079751232837 0.422934387825
71
+ C 0.664675460837 0.001849682993 0.666341886169
72
+ C 0.751486854935 0.074643208408 0.755120751798
73
+ C 0.670422479770 0.327963146457 0.008558000118
74
+ C 0.742403375238 0.420656746810 0.083685676567
75
+ C 0.671322245735 0.328263875958 0.333458741808
76
+ C 0.752371710269 0.406093853290 0.419030937521
77
+ C 0.666394084078 0.332728772588 0.670476678274
78
+ C 0.746435931730 0.417429596856 0.748210784686
79
+ C 0.672878280137 0.663738947660 0.001022294460
80
+ C 0.745227104903 0.749545379736 0.085261965511
81
+ C 0.669173259794 0.668811519821 0.329137363100
82
+ C 0.748787010651 0.747181459335 0.415669108401
83
+ C 0.674728889381 0.661986199841 0.664356264242
84
+ C 0.744887454484 0.751035003636 0.752818819296
85
+
86
+ K_POINTS automatic
87
+ 2 2 2 0 0 0
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/calc.py ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ from HPRO import PW2AOkernel
2
+
3
+ kernel = PW2AOkernel(
4
+ lcao_interface='siesta',
5
+ lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
6
+ hrdata_interface='qe-bgw',
7
+ vscdir='./VSC',
8
+ upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
9
+ ecutwfn=30,
10
+ )
11
+ kernel.run_pw2ao_rs('./aohamiltonian')
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.json ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "idx": 89,
3
+ "local_idx": 29,
4
+ "prefix": "diamond-zg-A1-089",
5
+ "amplitude_ang": 0.03,
6
+ "n_atoms": 54,
7
+ "sc_size": [
8
+ 3,
9
+ 3,
10
+ 3
11
+ ],
12
+ "lattice_ang": 3.5473290000000004,
13
+ "seed": 1042,
14
+ "clean_axis": "more_same_distribution_data"
15
+ }
releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.release.json ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "dataset": "zg_train_a1_clean",
3
+ "frame_id": "disp-089",
4
+ "has_aohamiltonian": true,
5
+ "has_ki_hamiltonian": false,
6
+ "has_overlap": true,
7
+ "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-089"
8
+ }