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Datasets:
atomology
/
WannierDatasets

Tags:
physics
Wannier functions
License:
Dataset card Files
xet
Community
qiaojunfeng commited on
Commit
8c1f1de
·
1 Parent(s): c1a4664

Add MoS2

Browse files
Files changed (19) hide show
  1. datasets/MoS2/MoS2.amn +3 -0
  2. datasets/MoS2/MoS2.eig +3 -0
  3. datasets/MoS2/MoS2.mmn +3 -0
  4. datasets/MoS2/MoS2.win +55 -0
  5. datasets/MoS2/UNK00001.1 +3 -0
  6. datasets/MoS2/UNK00002.1 +3 -0
  7. datasets/MoS2/UNK00003.1 +3 -0
  8. datasets/MoS2/UNK00004.1 +3 -0
  9. datasets/MoS2/UNK00005.1 +3 -0
  10. datasets/MoS2/UNK00006.1 +3 -0
  11. datasets/MoS2/UNK00007.1 +3 -0
  12. datasets/MoS2/UNK00008.1 +3 -0
  13. datasets/MoS2/UNK00009.1 +3 -0
  14. datasets/MoS2/generator/bands.in +600 -0
  15. datasets/MoS2/generator/nscf.in +55 -0
  16. datasets/MoS2/generator/p2w.in +10 -0
  17. datasets/MoS2/generator/proj.in +7 -0
  18. datasets/MoS2/generator/run.sh +31 -0
  19. datasets/MoS2/generator/scf.in +41 -0
datasets/MoS2/MoS2.amn ADDED
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datasets/MoS2/MoS2.eig ADDED
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datasets/MoS2/MoS2.mmn ADDED
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+ conv_tol = 3.0000000000d-07
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+ conv_window = 3
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+ exclude_bands = 1-6
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+ fermi_energy = 4.7613
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+ mp_grid = 3, 3, 1
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+ num_bands = 11
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+ num_cg_steps = 200
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+ num_iter = 4000
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+ num_wann = 11
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+ spn_formatted = .true.
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+ wannier_plot = .true.
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+ &CONTROL
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+ calculation = 'bands'
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+ etot_conv_thr = 3.0000000000d-05
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+ forc_conv_thr = 1.0000000000d-04
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+ max_seconds = 4.1040000000d+04
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+ outdir = './out/'
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+ prefix = 'MoS2'
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+ &ELECTRONS
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+ electron_maxstep = 80
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+ mixing_beta = 4.0000000000d-01
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+ startingpot = 'file'
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+ /
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datasets/MoS2/generator/nscf.in ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ etot_conv_thr = 3.0000000000d-05
4
+ forc_conv_thr = 1.0000000000d-04
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.
12
+ verbosity = 'high'
13
+ /
14
+ &SYSTEM
15
+ degauss = 1.0000000000d-02
16
+ ecutrho = 2.8000000000d+02
17
+ ecutwfc = 3.5000000000d+01
18
+ ibrav = 0
19
+ nat = 3
20
+ nbnd = 17
21
+ noinv = .true.
22
+ nosym = .true.
23
+ ntyp = 2
24
+ occupations = 'smearing'
25
+ smearing = 'cold'
26
+ /
27
+ &ELECTRONS
28
+ conv_thr = 6.0000000000d-10
29
+ diago_full_acc = .true.
30
+ electron_maxstep = 80
31
+ mixing_beta = 4.0000000000d-01
32
+ startingpot = 'file'
33
+ /
34
+ ATOMIC_SPECIES
35
+ Mo 95.95 Mo_ONCV_PBEsol-1.0.upf
36
+ S 32.06 s_pbesol_v1.4.uspp.F.UPF
37
+ ATOMIC_POSITIONS angstrom
38
+ Mo 0.0000000000 0.0000000000 0.0000000000
39
+ S 0.0000000000 1.8421191469 -1.5620440727
40
+ S 0.0000000000 1.8421191469 1.5620440727
41
+ CELL_PARAMETERS angstrom
42
+ 3.1906439561 0.0000000000 0.0000000000
43
+ -1.5953219780 2.7631787204 0.0000000000
44
+ 0.0000000000 0.0000000000 10.0000000000
45
+ K_POINTS crystal
46
+ 9
47
+ 0.00000000 0.00000000 0.00000000 1.111111e-01
48
+ 0.00000000 0.33333333 0.00000000 1.111111e-01
49
+ 0.00000000 0.66666667 0.00000000 1.111111e-01
50
+ 0.33333333 0.00000000 0.00000000 1.111111e-01
51
+ 0.33333333 0.33333333 0.00000000 1.111111e-01
52
+ 0.33333333 0.66666667 0.00000000 1.111111e-01
53
+ 0.66666667 0.00000000 0.00000000 1.111111e-01
54
+ 0.66666667 0.33333333 0.00000000 1.111111e-01
55
+ 0.66666667 0.66666667 0.00000000 1.111111e-01
datasets/MoS2/generator/p2w.in ADDED
@@ -0,0 +1,10 @@
 
 
 
 
 
 
 
 
 
 
 
1
+ &INPUTPP
2
+ outdir = './out/'
3
+ prefix = 'MoS2'
4
+ seedname = 'MoS2'
5
+ spn_formatted = .true.
6
+ write_unk = .true.
7
+ reduce_unk = .true.
8
+ reduce_unk_factor = 4
9
+ wvfn_formatted = .true.
10
+ /
datasets/MoS2/generator/proj.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &PROJWFC
2
+ deltae = 2.0000000000d-01
3
+ ! lsym = .true.
4
+ outdir = './out'
5
+ prefix = 'MoS2'
6
+ filproj = 'MoS2.proj.dat'
7
+ /
datasets/MoS2/generator/run.sh ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ #!/bin/bash
2
+
3
+ set -e
4
+
5
+ NP=8
6
+ NK=8
7
+
8
+ PWX=pw.x
9
+ W90X=wannier90.x
10
+ P2WX=pw2wannier90.x
11
+
12
+ F='scf'
13
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
14
+
15
+ #F='bands'
16
+ #mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
17
+ #
18
+ #F='proj'
19
+ #mpirun -n $NP projwfc.x -nk $NK -in $F.in > $F.out
20
+
21
+ F='nscf'
22
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
23
+
24
+ F='MoS2.win'
25
+ mpirun -n $NP $W90X -pp $F
26
+
27
+ F='p2w'
28
+ mpirun -n $NP $P2WX -in $F.in > $F.out
29
+
30
+ F='MoS2.win'
31
+ mpirun -n $NP $W90X $F
datasets/MoS2/generator/scf.in ADDED
@@ -0,0 +1,41 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ etot_conv_thr = 3.0000000000d-05
4
+ forc_conv_thr = 1.0000000000d-04
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'
12
+ /
13
+ &SYSTEM
14
+ degauss = 1.0000000000d-02
15
+ ecutrho = 2.8000000000d+02
16
+ ecutwfc = 3.5000000000d+01
17
+ ibrav = 0
18
+ nat = 3
19
+ nosym = .false.
20
+ ntyp = 2
21
+ occupations = 'smearing'
22
+ smearing = 'cold'
23
+ /
24
+ &ELECTRONS
25
+ conv_thr = 6.0000000000d-10
26
+ electron_maxstep = 80
27
+ mixing_beta = 4.0000000000d-01
28
+ /
29
+ ATOMIC_SPECIES
30
+ Mo 95.95 Mo_ONCV_PBEsol-1.0.upf
31
+ S 32.06 s_pbesol_v1.4.uspp.F.UPF
32
+ ATOMIC_POSITIONS angstrom
33
+ Mo 0.0000000000 0.0000000000 0.0000000000
34
+ S 0.0000000000 1.8421191469 -1.5620440727
35
+ S 0.0000000000 1.8421191469 1.5620440727
36
+ CELL_PARAMETERS angstrom
37
+ 3.1906439561 0.0000000000 0.0000000000
38
+ -1.5953219780 2.7631787204 0.0000000000
39
+ 0.0000000000 0.0000000000 10.0000000000
40
+ K_POINTS automatic
41
+ 3 3 1 0 0 0