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Datasets:
atomology
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WannierDatasets

Tags:
physics
Wannier functions
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qiaojunfeng commited on
Commit
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1 Parent(s): 361179f

Add BN

Browse files
Files changed (22) hide show
  1. .gitattributes +2 -0
  2. datasets/BN/BN.amn +3 -0
  3. datasets/BN/BN.eig +3 -0
  4. datasets/BN/BN.mmn +3 -0
  5. datasets/BN/BN.win +105 -0
  6. datasets/BN/generator/.gitignore +40 -0
  7. datasets/BN/generator/LGXKG.txt +166 -0
  8. datasets/BN/generator/epw1.in +60 -0
  9. datasets/BN/generator/epw2.in +97 -0
  10. datasets/BN/generator/nscf.in +94 -0
  11. datasets/BN/generator/p2w.in +9 -0
  12. datasets/BN/generator/ph.in +15 -0
  13. datasets/BN/generator/quadrupole.fmt +3 -0
  14. datasets/BN/generator/run.sh +42 -0
  15. datasets/BN/generator/scf.in +29 -0
  16. datasets/BN/generator/scf.out +0 -0
  17. datasets/BN/reference/README.md +9 -0
  18. datasets/BN/reference/bn.chk +3 -0
  19. datasets/BN/reference/bn.mmn +3 -0
  20. datasets/BN/reference/bn.ukk +3 -0
  21. datasets/BN/reference/bn.wout +3 -0
  22. datasets/BN/reference/bn.xml +0 -0
.gitattributes CHANGED
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  *-morb.dat filter=lfs diff=lfs merge=lfs -text
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  *-path.kpt filter=lfs diff=lfs merge=lfs -text
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  *.wpout filter=lfs diff=lfs merge=lfs -text
 
 
 
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  *-morb.dat filter=lfs diff=lfs merge=lfs -text
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  *-path.kpt filter=lfs diff=lfs merge=lfs -text
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  *.wpout filter=lfs diff=lfs merge=lfs -text
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+ quadrupole.fmt filter=lfs diff=lfs merge=lfs -text
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+ *.ukk filter=lfs diff=lfs merge=lfs -text
datasets/BN/BN.amn ADDED
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+ size 30051
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+ size 5568
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+ use_ws_distance = T
datasets/BN/generator/.gitignore ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ *.dyn*
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datasets/BN/generator/LGXKG.txt ADDED
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+ 0.173349056604 0.0866745283019 0.0866745283019 0.00151975683891
155
+ 0.159198113208 0.0795990566038 0.0795990566038 0.00151975683891
156
+ 0.145047169811 0.0725235849057 0.0725235849057 0.00151975683891
157
+ 0.130896226415 0.0654481132075 0.0654481132075 0.00151975683891
158
+ 0.116745283019 0.0583726415094 0.0583726415094 0.00151975683891
159
+ 0.102594339623 0.0512971698113 0.0512971698113 0.00151975683891
160
+ 0.0884433962264 0.0442216981132 0.0442216981132 0.00151975683891
161
+ 0.0742924528302 0.0371462264151 0.0371462264151 0.00151975683891
162
+ 0.060141509434 0.030070754717 0.030070754717 0.00151975683891
163
+ 0.0459905660377 0.0229952830189 0.0229952830189 0.00151975683891
164
+ 0.0318396226415 0.0159198113208 0.0159198113208 0.00151975683891
165
+ 0.0176886792453 0.00884433962264 0.00884433962264 0.00151975683891
166
+ 0.00353773584906 0.00176886792453 0.00176886792453 0.00151975683891
datasets/BN/generator/epw1.in ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ --
2
+ &inputepw
3
+ prefix = 'bn'
4
+ amass(1) = 10.811,
5
+ amass(2) = 14.0067,
6
+ outdir = './'
7
+
8
+ elph = .true.
9
+ epbwrite = .true.
10
+ epbread = .false.
11
+ epwwrite = .true.
12
+ epwread = .false.
13
+ etf_mem = 1
14
+ lpolar = .true. ! polar material
15
+ vme = 'dipole'
16
+
17
+ nbndsub = 3
18
+ bands_skipped = 'exclude_bands = 1, 5-20'
19
+
20
+ wannierize = .true.
21
+ num_iter = 50000
22
+ iprint = 2
23
+ dis_win_max = 12.0
24
+ dis_win_min = -1.0
25
+
26
+ proj(1) = 'N:p'
27
+
28
+ wdata(1) = 'bands_plot = .true.'
29
+ wdata(2) = 'begin kpoint_path'
30
+ wdata(3) = ' L 0.500 0.500 0.500 G 0.000 0.000 0.000 '
31
+ wdata(4) = ' G 0.000 0.000 0.000 X 0.500 0.000 0.500 '
32
+ wdata(5) = ' X 0.500 0.000 0.500 K 0.375 0.375 0.750 '
33
+ wdata(6) = ' K 0.375 0.375 0.750 G 0.000 0.000 0.000 '
34
+ wdata(7) = 'end kpoint_path'
35
+ wdata(8) = 'bands_plot_format = gnuplot'
36
+ wdata(9) = 'guiding_centres = .true.'
37
+ wdata(10) = 'dis_num_iter = 5000'
38
+ wdata(11) = 'num_print_cycles = 10'
39
+ wdata(12) = 'dis_mix_ratio = 1.0'
40
+ wdata(13) = 'conv_tol = 1E-12'
41
+ wdata(14) = 'conv_window = 4'
42
+ wdata(15) = 'use_ws_distance = T'
43
+
44
+ fsthick = 100
45
+ degaussw = 0.001
46
+
47
+ dvscf_dir = './save'
48
+
49
+ band_plot = .true.
50
+
51
+ filkf = './LGXKG.txt'
52
+ filqf = './LGXKG.txt'
53
+
54
+ nk1 = 4
55
+ nk2 = 4
56
+ nk3 = 4
57
+ nq1 = 4
58
+ nq2 = 4
59
+ nq3 = 4
60
+ /
datasets/BN/generator/epw2.in ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ --
2
+ &inputepw
3
+ prefix = 'bn'
4
+ amass(1) = 10.811,
5
+ amass(2) = 14.0067,
6
+ outdir = './'
7
+
8
+ elph = .true.
9
+ epwwrite = .false.
10
+ epwread = .true.
11
+ etf_mem = 3 ! generate k-points within fsthick
12
+ lpolar = .true.
13
+ vme = 'dipole'
14
+ mp_mesh_k = .true.
15
+
16
+ nbndsub = 3
17
+ bands_skipped = 'exclude_bands = 1, 5-20'
18
+
19
+ scattering = .true.
20
+ scattering_serta = .true.
21
+ int_mob = .false.
22
+ carrier = .true.
23
+ ncarrier = -1E13
24
+ iterative_bte = .true.
25
+ epmatkqread = .false.
26
+ mob_maxiter = 300
27
+ broyden_beta= 1.0
28
+ bfieldx = 0.0d0
29
+ bfieldy = 0.0d0
30
+ bfieldz = 1.0d-10 ! Apply a magnetic field along Cart. z
31
+
32
+ nstemp = 1
33
+ temps = 300
34
+
35
+ restart = .true.
36
+ restart_step = 1000
37
+
38
+ wannierize = .false.
39
+ num_iter = 50000
40
+ iprint = 2
41
+ dis_win_max = 12.0
42
+ dis_win_min = -1.0
43
+
44
+ proj(1) = 'N:p'
45
+
46
+ wdata(1) = 'bands_plot = .true.'
47
+ wdata(2) = 'begin kpoint_path'
48
+ wdata(3) = ' G 0.000 0.000 0.000 X 0.500 0.000 0.500'
49
+ wdata(4) = ' X 0.500 0.000 0.500 U 0.625 0.250 0.625'
50
+ wdata(5) = ' K 0.375 0.375 0.750 G 0.000 0.000 0.000 '
51
+ wdata(6) = ' G 0.000 0.000 0.000 L 0.500 0.500 0.500 '
52
+ wdata(7) = ' L 0.500 0.500 0.500 W 0.500 0.250 0.750 '
53
+ wdata(8) = ' W 0.500 0.250 0.750 X 0.500 0.000 0.500 '
54
+ wdata(9) = 'end kpoint_path'
55
+ wdata(10) = 'bands_plot_format = gnuplot'
56
+ wdata(11) = 'guiding_centres = .true.'
57
+ wdata(12) = 'dis_num_iter = 5000'
58
+ wdata(13) = 'num_print_cycles = 10'
59
+ wdata(12) = 'dis_mix_ratio = 1.0'
60
+ wdata(13) = 'conv_tol = 1E-12'
61
+ wdata(14) = 'conv_window = 4'
62
+ wdata(15) = 'use_ws_distance = T'
63
+
64
+ elecselfen = .false.
65
+ phonselfen = .false.
66
+ a2f = .false.
67
+
68
+ fsthick = 0.4 ! 0.3 eV
69
+ degaussw = 0.0
70
+
71
+ efermi_read = .true
72
+ fermi_energy = 11.246840
73
+
74
+ dvscf_dir = './save'
75
+
76
+ nkf1 = 30
77
+ nkf2 = 30
78
+ nkf3 = 30
79
+ nqf1 = 30
80
+ nqf2 = 30
81
+ nqf3 = 30
82
+
83
+ nk1 = 4
84
+ nk2 = 4
85
+ nk3 = 4
86
+ nq1 = 4
87
+ nq2 = 4
88
+ nq3 = 4
89
+
90
+ ! Note: for reference, if you use ecutwfc = 100, nk1=nk2=nk3 = 10, nq1=nq2=nq3 = 5
91
+ ! and nkf1=nkf2=nkf3=nqf1=nqf2=nqf3 = 60 and mob_maxiter = 300, you should get:
92
+ ! SERTA mobility = 0.26719E+03 and SERTA Hall factor = 0.486742
93
+ ! BTE mobility = 0.33361E+03 and BTE Hall factor = 0.602855
94
+ ! and with SOC and the same parameters, you should get:
95
+ ! SERTA mobility = 0.25971E+03 and SERTA Hall factor = 0.414480
96
+ ! BTE mobility = 0.32871E+03 and BTE Hall factor = 0.553747
97
+ /
datasets/BN/generator/nscf.in ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ --
2
+ &control
3
+ calculation = 'nscf'
4
+ prefix = 'bn'
5
+ restart_mode = 'from_scratch'
6
+ wf_collect = .true.
7
+ pseudo_dir = '../../../pseudo/nc-fr-04_pbe_standard/'
8
+ outdir = './'
9
+ /
10
+ &system
11
+ ibrav = 2
12
+ celldm(1) = 6.833
13
+ nat = 2
14
+ ntyp = 2
15
+ ecutwfc = 40
16
+ nbnd = 20
17
+ /
18
+ &electrons
19
+ diagonalization = 'david'
20
+ mixing_beta = 0.7
21
+ conv_thr = 1.0d-13
22
+ /
23
+ ATOMIC_SPECIES
24
+ B 10.811 B.upf
25
+ N 14.0067 N.upf
26
+ ATOMIC_POSITIONS {crystal}
27
+ B 0.00 0.00 0.00
28
+ N -0.25 0.75 -0.25
29
+ K_POINTS crystal
30
+ 64
31
+ 0.00000000 0.00000000 0.00000000 1.562500e-02
32
+ 0.00000000 0.00000000 0.25000000 1.562500e-02
33
+ 0.00000000 0.00000000 0.50000000 1.562500e-02
34
+ 0.00000000 0.00000000 0.75000000 1.562500e-02
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+ 0.00000000 0.25000000 0.00000000 1.562500e-02
36
+ 0.00000000 0.25000000 0.25000000 1.562500e-02
37
+ 0.00000000 0.25000000 0.50000000 1.562500e-02
38
+ 0.00000000 0.25000000 0.75000000 1.562500e-02
39
+ 0.00000000 0.50000000 0.00000000 1.562500e-02
40
+ 0.00000000 0.50000000 0.25000000 1.562500e-02
41
+ 0.00000000 0.50000000 0.50000000 1.562500e-02
42
+ 0.00000000 0.50000000 0.75000000 1.562500e-02
43
+ 0.00000000 0.75000000 0.00000000 1.562500e-02
44
+ 0.00000000 0.75000000 0.25000000 1.562500e-02
45
+ 0.00000000 0.75000000 0.50000000 1.562500e-02
46
+ 0.00000000 0.75000000 0.75000000 1.562500e-02
47
+ 0.25000000 0.00000000 0.00000000 1.562500e-02
48
+ 0.25000000 0.00000000 0.25000000 1.562500e-02
49
+ 0.25000000 0.00000000 0.50000000 1.562500e-02
50
+ 0.25000000 0.00000000 0.75000000 1.562500e-02
51
+ 0.25000000 0.25000000 0.00000000 1.562500e-02
52
+ 0.25000000 0.25000000 0.25000000 1.562500e-02
53
+ 0.25000000 0.25000000 0.50000000 1.562500e-02
54
+ 0.25000000 0.25000000 0.75000000 1.562500e-02
55
+ 0.25000000 0.50000000 0.00000000 1.562500e-02
56
+ 0.25000000 0.50000000 0.25000000 1.562500e-02
57
+ 0.25000000 0.50000000 0.50000000 1.562500e-02
58
+ 0.25000000 0.50000000 0.75000000 1.562500e-02
59
+ 0.25000000 0.75000000 0.00000000 1.562500e-02
60
+ 0.25000000 0.75000000 0.25000000 1.562500e-02
61
+ 0.25000000 0.75000000 0.50000000 1.562500e-02
62
+ 0.25000000 0.75000000 0.75000000 1.562500e-02
63
+ 0.50000000 0.00000000 0.00000000 1.562500e-02
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+ 0.50000000 0.00000000 0.25000000 1.562500e-02
65
+ 0.50000000 0.00000000 0.50000000 1.562500e-02
66
+ 0.50000000 0.00000000 0.75000000 1.562500e-02
67
+ 0.50000000 0.25000000 0.00000000 1.562500e-02
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+ 0.50000000 0.25000000 0.25000000 1.562500e-02
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+ 0.50000000 0.25000000 0.50000000 1.562500e-02
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+ 0.50000000 0.25000000 0.75000000 1.562500e-02
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+ 0.50000000 0.50000000 0.00000000 1.562500e-02
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+ 0.50000000 0.50000000 0.25000000 1.562500e-02
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+ 0.50000000 0.50000000 0.50000000 1.562500e-02
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+ 0.50000000 0.50000000 0.75000000 1.562500e-02
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+ 0.50000000 0.75000000 0.00000000 1.562500e-02
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+ 0.50000000 0.75000000 0.25000000 1.562500e-02
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+ 0.50000000 0.75000000 0.50000000 1.562500e-02
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+ 0.50000000 0.75000000 0.75000000 1.562500e-02
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+ 0.75000000 0.00000000 0.00000000 1.562500e-02
80
+ 0.75000000 0.00000000 0.25000000 1.562500e-02
81
+ 0.75000000 0.00000000 0.50000000 1.562500e-02
82
+ 0.75000000 0.00000000 0.75000000 1.562500e-02
83
+ 0.75000000 0.25000000 0.00000000 1.562500e-02
84
+ 0.75000000 0.25000000 0.25000000 1.562500e-02
85
+ 0.75000000 0.25000000 0.50000000 1.562500e-02
86
+ 0.75000000 0.25000000 0.75000000 1.562500e-02
87
+ 0.75000000 0.50000000 0.00000000 1.562500e-02
88
+ 0.75000000 0.50000000 0.25000000 1.562500e-02
89
+ 0.75000000 0.50000000 0.50000000 1.562500e-02
90
+ 0.75000000 0.50000000 0.75000000 1.562500e-02
91
+ 0.75000000 0.75000000 0.00000000 1.562500e-02
92
+ 0.75000000 0.75000000 0.25000000 1.562500e-02
93
+ 0.75000000 0.75000000 0.50000000 1.562500e-02
94
+ 0.75000000 0.75000000 0.75000000 1.562500e-02
datasets/BN/generator/p2w.in ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ &INPUTPP
2
+ outdir = './'
3
+ prefix = 'bn'
4
+ seedname = 'BN'
5
+ ! spn_formatted = .true.
6
+ ! write_unk = .true.
7
+ ! reduce_unk = .true.
8
+ ! wvfn_formatted = .true.
9
+ /
datasets/BN/generator/ph.in ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ---
2
+ &inputph
3
+ tr2_ph=1.0d-17,
4
+ prefix='bn',
5
+ amass(1)=10.811,
6
+ amass(2)=14.0067,
7
+ outdir='./',
8
+ fildyn='bn.dyn.xml',
9
+ fildvscf='dvscf'
10
+ ldisp=.true.,
11
+ epsil=.true.,
12
+ nq1 = 4,
13
+ nq2 = 4,
14
+ nq3 = 4
15
+ /
datasets/BN/generator/quadrupole.fmt ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d342a0e56c4f9e1f79565ba021fdd42274037abb43769b4aac82c0d036222a92
3
+ size 599
datasets/BN/generator/run.sh ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ #!/bin/bash
2
+
3
+ set -e
4
+
5
+ NP=8
6
+ NK=8
7
+
8
+ PWX=pw.x
9
+ BANDSX=bands.x
10
+ W90X=wannier90.x
11
+ P2WX=pw2wannier90.x
12
+ PHX=ph.x
13
+ # PPPY="$(dirname $(which epw.x))/pp.py"
14
+ # Unfortunately, if using cmake to builde QE, the pp.py script is not in the
15
+ # same directory as epw.x. I need to hardcode the path here.
16
+ PPPY=~/git/q-e/EPW/bin/pp.py
17
+ EPWX=epw.x
18
+
19
+ F='scf'
20
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
21
+
22
+ F='ph'
23
+ mpirun -n $NP $PHX -nk $NK -in $F.in > $F.out
24
+
25
+ echo bn | python $PPPY
26
+
27
+ F='nscf'
28
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
29
+
30
+ F='epw1'
31
+ mpirun -n $NP $EPWX -nk $NK -in $F.in > $F.out
32
+
33
+ F='epw2'
34
+ mpirun -n $NP $EPWX -nk $NK -in $F.in > $F.out
35
+
36
+ # F='BN.win'
37
+ # mpirun -n $NP $W90X -pp $F
38
+ # EPW already generated a nnkp file
39
+ ln -s bn.nnkp BN.nnkp
40
+
41
+ F='p2w'
42
+ mpirun -n $NP $P2WX -nk $NK -in $F.in > $F.out
datasets/BN/generator/scf.in ADDED
@@ -0,0 +1,29 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ --
2
+ &control
3
+ calculation = 'scf'
4
+ prefix = 'bn'
5
+ restart_mode = 'from_scratch'
6
+ wf_collect = .true.
7
+ pseudo_dir = '../../../pseudo/nc-fr-04_pbe_standard/'
8
+ outdir = './'
9
+ /
10
+ &system
11
+ ibrav = 2
12
+ celldm(1) = 6.833
13
+ nat = 2
14
+ ntyp = 2
15
+ ecutwfc = 40
16
+ /
17
+ &electrons
18
+ diagonalization = 'david'
19
+ mixing_beta = 0.7
20
+ conv_thr = 1.0d-13
21
+ /
22
+ ATOMIC_SPECIES
23
+ B 10.811 B.upf
24
+ N 14.0067 N.upf
25
+ ATOMIC_POSITIONS {crystal}
26
+ B 0.00 0.00 0.00
27
+ N -0.25 0.75 -0.25
28
+ K_POINTS automatic
29
+ 8 8 8 0 0 0
datasets/BN/generator/scf.out ADDED
File without changes
datasets/BN/reference/README.md ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ EPW example copied from
2
+ <https://github.com/wannier-developers/wannier-tutorials/tree/master/2022_05_Trieste/DAY5_PM_2_EPW/exercise1>
3
+
4
+ The following files are generated by EPW with input file `../generator/epw1.in`
5
+
6
+ - `bn.ukk`
7
+ - `bn.mmn` (note in the parent folder, the `BN.mmn` is generated by `pw2wannier90.x`)
8
+ - `bn.chk` (internally generated by w90 library mode)
9
+ - `bn.wout` (internally generated by w90 library mode)
datasets/BN/reference/bn.chk ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:62f11bda8287145f7249eeedf1ce0b77d197e3f727063f70b1d08cdddc06c14a
3
+ size 85013
datasets/BN/reference/bn.mmn ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:1b27841363748feb1811f0d3beda605c2c6d2672da0a9ae602c0dcc2b0152324
3
+ size 253440
datasets/BN/reference/bn.ukk ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:722c6f6d40147984684c870e9d7100ee1d5e91f71103475bb348819e43a76a4e
3
+ size 32542
datasets/BN/reference/bn.wout ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:4a529bcd24295cfbeb04c79b784910deb738bf79268f9a76b42c4790c55e1fa2
3
+ size 43805
datasets/BN/reference/bn.xml ADDED
The diff for this file is too large to render. See raw diff