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Datasets:
atomology
/
WannierDatasets

Tags:
physics
Wannier functions
License:
Dataset card Files
xet
Community
qiaojunfeng commited on
Commit
8c486d0
·
1 Parent(s): caba3bd

Add Cu

Browse files
Files changed (15) hide show
  1. .gitattributes +4 -0
  2. datasets/Cu/Cu.amn +3 -0
  3. datasets/Cu/Cu.eig +3 -0
  4. datasets/Cu/Cu.mmn +3 -0
  5. datasets/Cu/Cu.win +113 -0
  6. datasets/Cu/generator/bands.in +786 -0
  7. datasets/Cu/generator/bandsx.in +5 -0
  8. datasets/Cu/generator/nscf.in +107 -0
  9. datasets/Cu/generator/p2w.in +9 -0
  10. datasets/Cu/generator/run.sh +32 -0
  11. datasets/Cu/generator/scf.in +38 -0
  12. datasets/Cu/reference/Cu.bxsf +3 -0
  13. datasets/Cu/reference/qe_bands.dat +3 -0
  14. datasets/Cu/reference/qe_bands.dat.gnu +3 -0
  15. datasets/Cu/reference/qe_bands.dat.rap +3 -0
.gitattributes CHANGED
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  *.nnkp filter=lfs diff=lfs merge=lfs -text
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  *.xsf filter=lfs diff=lfs merge=lfs -text
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+ *.bxsf filter=lfs diff=lfs merge=lfs -text
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  *_band.gnu filter=lfs diff=lfs merge=lfs -text
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  *_band.kpt filter=lfs diff=lfs merge=lfs -text
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  qe_bands.xml filter=lfs diff=lfs merge=lfs -text
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+ qe_bands.dat filter=lfs diff=lfs merge=lfs -text
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+ qe_bands.dat.gnu filter=lfs diff=lfs merge=lfs -text
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+ qe_bands.dat.rap filter=lfs diff=lfs merge=lfs -text
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  *_u_dis.mat filter=lfs diff=lfs merge=lfs -text
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datasets/Cu/Cu.amn 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 = 'Cu'
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+ pseudo_dir = '../../pseudo/'
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+ /
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+ &ELECTRONS
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+ electron_maxstep = 80
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+ startingpot = 'file'
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+ /
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datasets/Cu/generator/bandsx.in ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
1
+ &BANDS
2
+ prefix='Cu'
3
+ outdir='./out/'
4
+ filband='qe_bands.dat'
5
+ /
datasets/Cu/generator/nscf.in ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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 = 'Cu'
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 = 1
20
+ nbnd = 16
21
+ noinv = .true.
22
+ nosym = .true.
23
+ ntyp = 1
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
+ ATOMIC_POSITIONS crystal
37
+ Cu 0.0000000000 0.0000000000 0.0000000000
38
+ CELL_PARAMETERS angstrom
39
+ -1.4430983361036 1.4430983361036 1.3630841209524
40
+ 1.4430983361036 -1.4430983361036 1.3630841209524
41
+ 1.4430983361036 1.4430983361036 -1.3630841209524
42
+ K_POINTS crystal
43
+ 64
44
+ 0.00000000 0.00000000 0.00000000 1.562500e-02
45
+ 0.00000000 0.00000000 0.25000000 1.562500e-02
46
+ 0.00000000 0.00000000 0.50000000 1.562500e-02
47
+ 0.00000000 0.00000000 0.75000000 1.562500e-02
48
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49
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50
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51
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52
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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78
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80
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90
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91
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92
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93
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94
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95
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96
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97
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100
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106
+ 0.75000000 0.75000000 0.50000000 1.562500e-02
107
+ 0.75000000 0.75000000 0.75000000 1.562500e-02
datasets/Cu/generator/p2w.in ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ &INPUTPP
2
+ outdir = './out/'
3
+ prefix = 'Cu'
4
+ reduce_unk = .true.
5
+ seedname = 'Cu'
6
+ spn_formatted = .true.
7
+ ! write_unk = .true.
8
+ wvfn_formatted = .true.
9
+ /
datasets/Cu/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='Cu.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='Cu.win'
32
+ mpirun -n $NP $W90X $F
datasets/Cu/generator/scf.in ADDED
@@ -0,0 +1,38 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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 = 'Cu'
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 = 1
19
+ nosym = .false.
20
+ ntyp = 1
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
+ ATOMIC_POSITIONS crystal
32
+ Cu 0.0000000000 0.0000000000 0.0000000000
33
+ K_POINTS automatic
34
+ 4 4 4 0 0 0
35
+ CELL_PARAMETERS angstrom
36
+ -1.4430983361036 1.4430983361036 1.3630841209524
37
+ 1.4430983361036 -1.4430983361036 1.3630841209524
38
+ 1.4430983361036 1.4430983361036 -1.3630841209524
datasets/Cu/reference/Cu.bxsf ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:2bee0c009b797d91098ff8479f025bffb8b3d06eda6714c1e2849af0c3a52008
3
+ size 3580334
datasets/Cu/reference/qe_bands.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8f09c99df77fbe54160085ba198ba03bb9b46031d74def03f98f5d4021bfbd52
3
+ size 138972
datasets/Cu/reference/qe_bands.dat.gnu ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c25c9e05111c2b28e9bdb205f3d450247f244b2adfb3504f1df94dffa7eafbe9
3
+ size 249664
datasets/Cu/reference/qe_bands.dat.rap ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bd7f1b351d30263ed7ab06b06e5b4eb002d3e7ffa9f0eb7c5f3ec19da2d6635d
3
+ size 130809