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Datasets:
atomology
/
WannierDatasets

Tags:
physics
Wannier functions
License:
Dataset card Files
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Community
qiaojunfeng commited on
Commit
361179f
·
1 Parent(s): 70474a3

Add CrI3

Browse files
Files changed (21) hide show
  1. datasets/CrI3/CrI3_dn.amn +3 -0
  2. datasets/CrI3/CrI3_dn.eig +3 -0
  3. datasets/CrI3/CrI3_dn.mmn +3 -0
  4. datasets/CrI3/CrI3_dn.win +95 -0
  5. datasets/CrI3/CrI3_up.amn +3 -0
  6. datasets/CrI3/CrI3_up.eig +3 -0
  7. datasets/CrI3/CrI3_up.mmn +3 -0
  8. datasets/CrI3/CrI3_up.win +95 -0
  9. datasets/CrI3/CrI3_updn.mud +3 -0
  10. datasets/CrI3/generator/.gitignore +2 -0
  11. datasets/CrI3/generator/CrI3_dn.nnkp +1 -0
  12. datasets/CrI3/generator/CrI3_up.nnkp +3 -0
  13. datasets/CrI3/generator/CrI3_updn.nnkp +1 -0
  14. datasets/CrI3/generator/bands.in +318 -0
  15. datasets/CrI3/generator/nscf.in +80 -0
  16. datasets/CrI3/generator/p2w_dn.in +14 -0
  17. datasets/CrI3/generator/p2w_mud.in +13 -0
  18. datasets/CrI3/generator/p2w_up.in +14 -0
  19. datasets/CrI3/generator/run.fish +39 -0
  20. datasets/CrI3/generator/scf.in +43 -0
  21. datasets/CrI3/reference/qe_bands.xml +3 -0
datasets/CrI3/CrI3_dn.amn ADDED
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+
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+
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+
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+ dis_conv_tol = 1.e-10
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+ dis_num_iter= 2000
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+ dis_conv_window = 3
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+ num_bands = 60
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+ num_wann = 36
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+
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+ exclude_bands = 1-8
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+
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+ dis_froz_max = -2
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+
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+ dis_conv_tol = 1.e-10
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+ dis_num_iter= 2000
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+ dis_conv_window = 3
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datasets/CrI3/generator/.gitignore ADDED
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+ # force add nnkp for the pw2wannier90 step
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+ &CONTROL
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+ calculation = 'bands'
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+ restart_mode='from_scratch',
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+ outdir = './out'
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+ prefix = 'CrI3'
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+ pseudo_dir = '../../pseudo/'
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+ verbosity = 'high'
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+ /
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+ &SYSTEM
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+ ibrav = 4
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+ assume_isolated = '2D'
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+ celldm(1) = 12.88253407
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+ celldm(3) = 2.945276712
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+ nat = 8
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+ ecutwfc = 94
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+ occupations = 'smearing'
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+ degauss = 0.001
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+ starting_magnetization(1) = 0.5
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+ nspin = 2
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+ nbnd = 68
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+ /
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+ &ELECTRONS
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+ conv_thr = 1.d-10
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+ mixing_beta= 0.4
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+ diagonalization = 'ppcg'
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+ /
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datasets/CrI3/generator/nscf.in ADDED
@@ -0,0 +1,80 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'bands'
3
+ restart_mode='from_scratch',
4
+ outdir = './out'
5
+ prefix = 'CrI3'
6
+ pseudo_dir = '../../pseudo/'
7
+ verbosity = 'high'
8
+ /
9
+ &SYSTEM
10
+ ibrav = 4
11
+ assume_isolated = '2D'
12
+ celldm(1) = 12.88253407
13
+ celldm(3) = 2.945276712
14
+ nat = 8
15
+ ntyp = 2
16
+ ecutwfc = 94
17
+ occupations = 'smearing'
18
+ smearing = 'mv'
19
+ degauss = 0.001
20
+ starting_magnetization(1) = 0.5
21
+ nspin = 2
22
+ nbnd = 68
23
+ /
24
+ &ELECTRONS
25
+ conv_thr = 1.d-10
26
+ mixing_beta= 0.4
27
+ diagonalization = 'ppcg'
28
+ /
29
+ ATOMIC_SPECIES
30
+ Cr 51.996 cr_pbesol_v1.5.uspp.F.UPF
31
+ I 126.9045 I.pbesol-n-kjpaw_psl.0.2.UPF
32
+
33
+ ATOMIC_POSITIONS crystal
34
+ Cr 0.3333333333 0.6666666667 0.0000000000
35
+ Cr 0.6666666667 0.3333333333 0.0000000000
36
+ I 0.0000000000 0.3541077360 0.0769313053
37
+ I 0.0000000000 0.6458922640 -0.0769312753
38
+ I 0.3541077360 0.3541077360 -0.0769312753
39
+ I 0.6458922640 0.6458922640 0.0769313053
40
+ I 0.3541077360 0.0000000000 0.0769313053
41
+ I 0.6458922640 0.0000000000 -0.0769312753
42
+
43
+ K_POINTS crystal
44
+ 36
45
+ 0.00000000 0.00000000 0.00000000 2.777778e-02
46
+ 0.00000000 0.16666667 0.00000000 2.777778e-02
47
+ 0.00000000 0.33333333 0.00000000 2.777778e-02
48
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+ 0.33333333 0.16666667 0.00000000 2.777778e-02
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+ 0.33333333 0.33333333 0.00000000 2.777778e-02
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+ 0.66666667 0.50000000 0.00000000 2.777778e-02
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+ 0.83333333 0.66666667 0.00000000 2.777778e-02
80
+ 0.83333333 0.83333333 0.00000000 2.777778e-02
datasets/CrI3/generator/p2w_dn.in ADDED
@@ -0,0 +1,14 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &inputpp
2
+ outdir = '../out/'
3
+ prefix = 'CrI3'
4
+ seedname = 'CrI3_dn'
5
+ spin_component = 'down'
6
+ atom_proj = .true.
7
+ ! exclude Cr:3s,3p, keep 3d,4s
8
+ atom_proj_exclude = 1,2,3,4, 11,12,13,14
9
+ write_amn = .true.
10
+ ! write_spn = .true.
11
+ write_mmn = .true.
12
+ write_unk = .true.
13
+ wvfn_formatted = .false.
14
+ /
datasets/CrI3/generator/p2w_mud.in ADDED
@@ -0,0 +1,13 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &inputpp
2
+ outdir = '../out/'
3
+ prefix = 'CrI3'
4
+ seedname = 'CrI3_updn'
5
+ ! I need a atom_proj to pass the check on `auto_projections` in nnkp
6
+ atom_proj = .true.
7
+ write_amn = .false.
8
+ !write_spn = .true.
9
+ write_mmn = .false.
10
+ write_unk = .false.
11
+ write_eig = .false.
12
+ write_mud = .true.
13
+ /
datasets/CrI3/generator/p2w_up.in ADDED
@@ -0,0 +1,14 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &inputpp
2
+ outdir = '../out/'
3
+ prefix = 'CrI3'
4
+ seedname = 'CrI3_up'
5
+ spin_component = 'up'
6
+ atom_proj = .true.
7
+ ! exclude Cr:3s,3p, keep 3d,4s
8
+ atom_proj_exclude = 1,2,3,4, 11,12,13,14
9
+ write_amn = .true.
10
+ ! write_spn = .true.
11
+ write_mmn = .true.
12
+ write_unk = .true.
13
+ wvfn_formatted = .false.
14
+ /
datasets/CrI3/generator/run.fish ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ #!/usr/bin/env fish
2
+ set -l NP 24
3
+ set -l NK 12
4
+
5
+ set -l F scf
6
+ mpirun -n $NP pw.x -nk $NK -in $F.in > $F.out
7
+
8
+ set -l F bands
9
+ mpirun -n $NP pw.x -nk $NK -in $F.in > $F.out
10
+ cp out/CrI3.xml qe_bands.xml
11
+ rm out/CrI3.save/wfc*dat
12
+
13
+ set -l F nscf
14
+ mpirun -n $NP pw.x -nk $NK -in $F.in > $F.out
15
+
16
+ cd up/
17
+ set -l F p2w_up
18
+ mpirun -n $NP pw2wannier90.x -in $F.in > $F.out
19
+ cd ../
20
+
21
+ cd dn/
22
+ set -l F p2w_dn
23
+ mpirun -n $NP pw2wannier90.x -in $F.in > $F.out
24
+ cd ../
25
+
26
+ cd updn/
27
+ set -l F p2w_mud
28
+ mpirun -n $NP pw2wannier90.x -in $F.in > $F.out
29
+ cd ../
30
+
31
+ # cd up/
32
+ # set -l F CrI3_up
33
+ # mpirun -n $NP wannier90.x $F
34
+ # cd ../
35
+
36
+ # cd dn/
37
+ # set -l F CrI3_dn
38
+ # mpirun -n $NP wannier90.x $F
39
+ # cd ../
datasets/CrI3/generator/scf.in ADDED
@@ -0,0 +1,43 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ restart_mode='from_scratch',
4
+ outdir = './out'
5
+ prefix = 'CrI3'
6
+ pseudo_dir = '../../pseudo/'
7
+ verbosity = 'high'
8
+ /
9
+ &SYSTEM
10
+ ibrav = 4
11
+ assume_isolated = '2D'
12
+ celldm(1) = 12.88253407
13
+ celldm(3) = 2.945276712
14
+ nat = 8
15
+ ntyp = 2
16
+ ecutwfc = 94
17
+ occupations = 'smearing'
18
+ smearing = 'mv'
19
+ degauss = 0.001
20
+ starting_magnetization(1) = 0.5
21
+ nspin = 2
22
+ /
23
+ &ELECTRONS
24
+ conv_thr = 1.d-10
25
+ mixing_beta= 0.4
26
+ diagonalization = 'ppcg'
27
+ /
28
+ ATOMIC_SPECIES
29
+ Cr 51.996 cr_pbesol_v1.5.uspp.F.UPF
30
+ I 126.9045 I.pbesol-n-kjpaw_psl.0.2.UPF
31
+
32
+ ATOMIC_POSITIONS crystal
33
+ Cr 0.3333333333 0.6666666667 0.0000000000
34
+ Cr 0.6666666667 0.3333333333 0.0000000000
35
+ I 0.0000000000 0.3541077360 0.0769313053
36
+ I 0.0000000000 0.6458922640 -0.0769312753
37
+ I 0.3541077360 0.3541077360 -0.0769312753
38
+ I 0.6458922640 0.6458922640 0.0769313053
39
+ I 0.3541077360 0.0000000000 0.0769313053
40
+ I 0.6458922640 0.0000000000 -0.0769312753
41
+
42
+ K_POINTS automatic
43
+ 9 9 1 0 0 0
datasets/CrI3/reference/qe_bands.xml ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:a9913e0ad4ce4b606ab60a6e57c020b40ff147c0ccd9c57aa386206e061912e5
3
+ size 1910441