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Datasets:
atomology
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WannierDatasets

Tags:
physics
Wannier functions
License:
Dataset card Files
xet
Community
qiaojunfeng commited on
Commit
7e243b3
·
1 Parent(s): c021fb8

Add CuBr2

Browse files
Files changed (16) hide show
  1. datasets/CuBr2/CuBr2.amn +3 -0
  2. datasets/CuBr2/CuBr2.eig +3 -0
  3. datasets/CuBr2/CuBr2.mmn +3 -0
  4. datasets/CuBr2/CuBr2.win +116 -0
  5. datasets/CuBr2/CuBr2_nn.mmn +3 -0
  6. datasets/CuBr2/generator/CuBr2_nn.nnkp +3 -0
  7. datasets/CuBr2/generator/bands.in +391 -0
  8. datasets/CuBr2/generator/bandsx.in +5 -0
  9. datasets/CuBr2/generator/nscf.in +110 -0
  10. datasets/CuBr2/generator/p2w.in +9 -0
  11. datasets/CuBr2/generator/p2w_nn.in +8 -0
  12. datasets/CuBr2/generator/run.sh +32 -0
  13. datasets/CuBr2/generator/scf.in +41 -0
  14. datasets/CuBr2/reference/qe_bands.dat +3 -0
  15. datasets/CuBr2/reference/qe_bands.dat.gnu +3 -0
  16. datasets/CuBr2/reference/qe_bands.dat.rap +3 -0
datasets/CuBr2/CuBr2.amn ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:4567c36c1d47086722872739114108f87cd9d519c76412f13f43d9054dc9fbe5
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+ size 3427
datasets/CuBr2/CuBr2.eig ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:03e6dbc6140728a0a0972af4dfc8e3a2fe586b45dd4484c31853bc5775678718
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+ size 1856
datasets/CuBr2/CuBr2.mmn ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:1cd3a0f75b5234564bf8c3c2b20f339e4be94b360a28fe4a960663f9a913bf8c
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+ size 40419
datasets/CuBr2/CuBr2.win ADDED
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+ num_bands = 1
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+ num_wann = 1
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+ exclude_bands = 1-16
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+
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+ num_iter = 200
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+ conv_window = 3
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+
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+ guiding_centres = T
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+
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+ fermi_energy = 4.6459
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+
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+ begin projections
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+ Cu:s
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+ end projections
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+
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+ bands_plot = .true.
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+ bands_num_points = 50
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+
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+ wannier_plot = .false.
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+ wannier_plot_radius = 10.5
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+ wannier_plot_supercell = 7
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+ wannier_plot_format = cube
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+
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+
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+ begin atoms_frac
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+ Cu 0.000000000000000 0.500000000000000 0.500000000000000
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+ Br 0.240000000000000 0.985000000000000 0.015000000000000
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+ Br 0.760000000000000 0.015000000000000 0.985000000000000
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datasets/CuBr2/CuBr2_nn.mmn ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:4538510a465d09177ef30a9de4b97036f69915c88166048f9fdddeb435d96a4c
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+ size 24291
datasets/CuBr2/generator/CuBr2_nn.nnkp ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:fa67d38125a156ed451b98f550ab2796eb2f6538da0147b1678f44a4954dda27
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+ size 16914
datasets/CuBr2/generator/bands.in ADDED
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+ &CONTROL
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+ calculation = 'bands'
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+ etot_conv_thr = 2.0000000000d-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 = 'CuBr2'
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+ pseudo_dir = '../../pseudo/'
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+ restart_mode = 'from_scratch'
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+ tprnfor = .true.
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+ tstress = .true.
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+ verbosity = 'high'
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+ /
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+ &SYSTEM
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+ degauss = 1.0000000000d-02
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+ ecutrho = 440.0
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+ ecutwfc = 55.0
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+ ibrav = 0
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+ nat = 3
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+ nbnd = 25
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+ noinv = .true.
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+ nosym = .true.
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+ ntyp = 2
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+ occupations = 'smearing'
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+ smearing = 'cold'
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+ /
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+ &ELECTRONS
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+ conv_thr = 4.0000000000d-10
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+ diago_full_acc = .true.
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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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+ ATOMIC_SPECIES
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+ Cu 55.85 cu_pbesol_v1.2.uspp.F.UPF
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+ Br 79.90 br_pbesol_v1.4.uspp.F.UPF
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+ ATOMIC_POSITIONS crystal
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+ Br 0.240000000000000 0.985000000000000 0.015000000000000
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datasets/CuBr2/generator/bandsx.in ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
1
+ &BANDS
2
+ prefix='CuBr2'
3
+ outdir='./out/'
4
+ filband='qe_bands.dat'
5
+ /
datasets/CuBr2/generator/nscf.in ADDED
@@ -0,0 +1,110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ etot_conv_thr = 2.0000000000d-05
4
+ forc_conv_thr = 1.0000000000d-04
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.
12
+ verbosity = 'high'
13
+ /
14
+ &SYSTEM
15
+ degauss = 1.0000000000d-02
16
+ ecutrho = 440.0
17
+ ecutwfc = 55.0
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 = 4.0000000000d-10
29
+ diago_full_acc = .true.
30
+ electron_maxstep = 80
31
+ mixing_beta = 4.0000000000d-01
32
+ startingpot = 'file'
33
+ /
34
+ ATOMIC_SPECIES
35
+ Cu 55.85 cu_pbesol_v1.2.uspp.F.UPF
36
+ Br 79.90 br_pbesol_v1.4.uspp.F.UPF
37
+ ATOMIC_POSITIONS crystal
38
+ Cu 0.000000000000000 0.500000000000000 0.500000000000000
39
+ Br 0.240000000000000 0.985000000000000 0.015000000000000
40
+ Br 0.760000000000000 0.015000000000000 0.985000000000000
41
+ CELL_PARAMETERS angstrom
42
+ 7.140000000000000 0.000000000000000 0.000000000000000
43
+ 1.857036514247435 1.730000000000000 -3.072379433720994
44
+ -1.857036514247435 1.730000000000000 3.072379433720994
45
+ K_POINTS crystal
46
+ 64
47
+ 0.00000000 0.00000000 0.00000000 1.562500e-02
48
+ 0.00000000 0.00000000 0.25000000 1.562500e-02
49
+ 0.00000000 0.00000000 0.50000000 1.562500e-02
50
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51
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52
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53
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datasets/CuBr2/generator/p2w.in ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ &INPUTPP
2
+ outdir = './out/'
3
+ prefix = 'CuBr2'
4
+ reduce_unk = .true.
5
+ seedname = 'CuBr2'
6
+ spn_formatted = .true.
7
+ ! write_unk = .true.
8
+ wvfn_formatted = .true.
9
+ /
datasets/CuBr2/generator/p2w_nn.in ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ &INPUTPP
2
+ outdir = './out/'
3
+ prefix = 'CuBr2'
4
+ seedname = 'CuBr2_nn'
5
+ write_amn = .false.
6
+ write_eig = .false.
7
+ scdm_proj = .true. ! this is useless, but we need it to avoid p2w error
8
+ /
datasets/CuBr2/generator/run.sh ADDED
@@ -0,0 +1,32 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ #!/bin/bash
2
+
3
+ set -e
4
+
5
+ NP=8
6
+ NK=4
7
+
8
+ PWX=pw.x
9
+ BANDSX=bands.x
10
+ W90X=wannier90.x
11
+ P2WX=pw2wannier90.x
12
+
13
+ F='scf'
14
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
15
+
16
+ F='bands'
17
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
18
+
19
+ F='bandsx'
20
+ mpirun -n $NP $BANDSX -nk $NK -in $F.in > $F.out
21
+
22
+ F='nscf'
23
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
24
+
25
+ F='CuBr2.win'
26
+ mpirun -n $NP $W90X -pp $F
27
+
28
+ F='p2w'
29
+ mpirun -n $NP $P2WX -in $F.in > $F.out
30
+
31
+ F='CuBr2.win'
32
+ mpirun -n $NP $W90X $F
datasets/CuBr2/generator/scf.in ADDED
@@ -0,0 +1,41 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ etot_conv_thr = 2.0000000000d-05
4
+ forc_conv_thr = 1.0000000000d-04
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'
12
+ /
13
+ &SYSTEM
14
+ degauss = 1.0000000000d-02
15
+ ecutrho = 440.0
16
+ ecutwfc = 55.0
17
+ ibrav = 0
18
+ nat = 3
19
+ nosym = .false.
20
+ ntyp = 2
21
+ occupations = 'smearing'
22
+ smearing = 'cold'
23
+ /
24
+ &ELECTRONS
25
+ conv_thr = 4.0000000000d-10
26
+ electron_maxstep = 80
27
+ mixing_beta = 4.0000000000d-01
28
+ /
29
+ ATOMIC_SPECIES
30
+ Cu 55.85 cu_pbesol_v1.2.uspp.F.UPF
31
+ Br 79.90 br_pbesol_v1.4.uspp.F.UPF
32
+ ATOMIC_POSITIONS crystal
33
+ Cu 0.000000000000000 0.500000000000000 0.500000000000000
34
+ Br 0.240000000000000 0.985000000000000 0.015000000000000
35
+ Br 0.760000000000000 0.015000000000000 0.985000000000000
36
+ K_POINTS automatic
37
+ 4 4 4 0 0 0
38
+ CELL_PARAMETERS angstrom
39
+ 7.140000000000000 0.000000000000000 0.000000000000000
40
+ 1.857036514247435 1.730000000000000 -3.072379433720994
41
+ -1.857036514247435 1.730000000000000 3.072379433720994
datasets/CuBr2/reference/qe_bands.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:3f56864df52ad86aa2435882ea6eb3af22dd2c7f3670779595611bc0d78027fa
3
+ size 92836
datasets/CuBr2/reference/qe_bands.dat.gnu ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8f43defc139aebe515323cc018ea4fa4130a4adc4f7f0747f13649c2fb651c18
3
+ size 181150
datasets/CuBr2/reference/qe_bands.dat.rap ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:56b40ca681b88b53644c8cd53b04f216e0347f39e6d73c3fd53168012392bd16
3
+ size 85946