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Wannier functions
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qiaojunfeng commited on
Commit
fd99ce0
·
1 Parent(s): b021f99

Move SSSP pseudo into subfolder

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Files changed (25) hide show
  1. datasets/CrI3/generator/bands.in +1 -1
  2. datasets/CrI3/generator/nscf.in +1 -1
  3. datasets/CrI3/generator/scf.in +1 -1
  4. datasets/Cu/generator/bands.in +1 -1
  5. datasets/Cu/generator/nscf.in +1 -1
  6. datasets/Cu/generator/scf.in +1 -1
  7. datasets/CuBr2/generator/bands.in +1 -1
  8. datasets/CuBr2/generator/nscf.in +1 -1
  9. datasets/CuBr2/generator/scf.in +1 -1
  10. datasets/Fe_collinear/generator/bands.in +1 -1
  11. datasets/Fe_collinear/generator/nscf.in +1 -1
  12. datasets/Fe_collinear/generator/scf.in +1 -1
  13. datasets/MoS2/generator/bands.in +1 -1
  14. datasets/MoS2/generator/nscf.in +1 -1
  15. datasets/MoS2/generator/scf.in +1 -1
  16. datasets/Si2/generator/bands.in +1 -1
  17. datasets/Si2/generator/nscf.in +1 -1
  18. datasets/Si2/generator/scf.in +1 -1
  19. datasets/Si2_valence/generator/bands.in +1 -1
  20. datasets/Si2_valence/generator/nscf.in +1 -1
  21. datasets/Si2_valence/generator/scf.in +1 -1
  22. datasets/graphene/generator/qe/bands.in +1 -1
  23. datasets/graphene/generator/qe/nscf.in +1 -1
  24. datasets/graphene/generator/qe/scf.in +1 -1
  25. pseudo/download.sh +1 -1
datasets/CrI3/generator/bands.in CHANGED
@@ -3,7 +3,7 @@
3
  restart_mode='from_scratch',
4
  outdir = './out'
5
  prefix = 'CrI3'
6
- pseudo_dir = '../../pseudo/'
7
  verbosity = 'high'
8
  /
9
  &SYSTEM
 
3
  restart_mode='from_scratch',
4
  outdir = './out'
5
  prefix = 'CrI3'
6
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
7
  verbosity = 'high'
8
  /
9
  &SYSTEM
datasets/CrI3/generator/nscf.in CHANGED
@@ -3,7 +3,7 @@
3
  restart_mode='from_scratch',
4
  outdir = './out'
5
  prefix = 'CrI3'
6
- pseudo_dir = '../../pseudo/'
7
  verbosity = 'high'
8
  /
9
  &SYSTEM
 
3
  restart_mode='from_scratch',
4
  outdir = './out'
5
  prefix = 'CrI3'
6
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
7
  verbosity = 'high'
8
  /
9
  &SYSTEM
datasets/CrI3/generator/scf.in CHANGED
@@ -3,7 +3,7 @@
3
  restart_mode='from_scratch',
4
  outdir = './out'
5
  prefix = 'CrI3'
6
- pseudo_dir = '../../pseudo/'
7
  verbosity = 'high'
8
  /
9
  &SYSTEM
 
3
  restart_mode='from_scratch',
4
  outdir = './out'
5
  prefix = 'CrI3'
6
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
7
  verbosity = 'high'
8
  /
9
  &SYSTEM
datasets/Cu/generator/bands.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Cu'
8
- pseudo_dir = '../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Cu'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/Cu/generator/nscf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Cu'
8
- pseudo_dir = '../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Cu'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/Cu/generator/scf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Cu'
8
- pseudo_dir = '../../pseudo/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Cu'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
datasets/CuBr2/generator/bands.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'CuBr2'
8
- pseudo_dir = '../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'CuBr2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/CuBr2/generator/nscf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'CuBr2'
8
- pseudo_dir = '../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'CuBr2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/CuBr2/generator/scf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'CuBr2'
8
- pseudo_dir = '../../pseudo/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'CuBr2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
datasets/Fe_collinear/generator/bands.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Fe'
8
- pseudo_dir = '../../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Fe'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/Fe_collinear/generator/nscf.in CHANGED
@@ -1,7 +1,7 @@
1
  &control
2
  calculation = 'nscf'
3
  restart_mode = 'from_scratch'
4
- pseudo_dir = '../../../pseudo/'
5
  outdir = 'out/'
6
  prefix = 'Fe'
7
  /
 
1
  &control
2
  calculation = 'nscf'
3
  restart_mode = 'from_scratch'
4
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
5
  outdir = 'out/'
6
  prefix = 'Fe'
7
  /
datasets/Fe_collinear/generator/scf.in CHANGED
@@ -1,7 +1,7 @@
1
  &control
2
  calculation = 'scf'
3
  restart_mode = 'from_scratch'
4
- pseudo_dir = '../../../pseudo/'
5
  outdir = 'out/'
6
  prefix = 'Fe'
7
  /
 
1
  &control
2
  calculation = 'scf'
3
  restart_mode = 'from_scratch'
4
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
5
  outdir = 'out/'
6
  prefix = 'Fe'
7
  /
datasets/MoS2/generator/bands.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'MoS2'
8
- pseudo_dir = '../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'MoS2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/MoS2/generator/nscf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'MoS2'
8
- pseudo_dir = '../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'MoS2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/MoS2/generator/scf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'MoS2'
8
- pseudo_dir = '../../pseudo/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'MoS2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
datasets/Si2/generator/bands.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2'
8
- pseudo_dir = '../../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/Si2/generator/nscf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2'
8
- pseudo_dir = '../../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/Si2/generator/scf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2'
8
- pseudo_dir = '../../../pseudo/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
datasets/Si2_valence/generator/bands.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2_valence'
8
- pseudo_dir = '../../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2_valence'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/Si2_valence/generator/nscf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2_valence'
8
- pseudo_dir = '../../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2_valence'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/Si2_valence/generator/scf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2_valence'
8
- pseudo_dir = '../../../pseudo/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'Si2_valence'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
datasets/graphene/generator/qe/bands.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'gra'
8
- pseudo_dir = '../../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'gra'
8
+ pseudo_dir = '../../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/graphene/generator/qe/nscf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'gra'
8
- pseudo_dir = '../../../pseudo/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'gra'
8
+ pseudo_dir = '../../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  restart_mode = 'from_scratch'
10
  tprnfor = .true.
11
  tstress = .true.
datasets/graphene/generator/qe/scf.in CHANGED
@@ -5,7 +5,7 @@
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'gra'
8
- pseudo_dir = '../../../pseudo/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
 
5
  max_seconds = 4.1040000000d+04
6
  outdir = './out/'
7
  prefix = 'gra'
8
+ pseudo_dir = '../../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
  tprnfor = .true.
10
  tstress = .true.
11
  verbosity = 'high'
pseudo/download.sh CHANGED
@@ -8,7 +8,7 @@
8
 
9
  F='SSSP_1.1.2_PBEsol_efficiency.tar.gz'
10
  wget "https://archive.materialscloud.org/record/file?filename=${F}&parent_id=19" -O $F
11
- tar xvf $F
12
 
13
  F='nc-fr-04_pbe_standard_upf.tgz'
14
  wget "http://www.pseudo-dojo.org/pseudos/${F}" -O $F
 
8
 
9
  F='SSSP_1.1.2_PBEsol_efficiency.tar.gz'
10
  wget "https://archive.materialscloud.org/record/file?filename=${F}&parent_id=19" -O $F
11
+ tar xvf $F --one-top-level
12
 
13
  F='nc-fr-04_pbe_standard_upf.tgz'
14
  wget "http://www.pseudo-dojo.org/pseudos/${F}" -O $F