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Datasets:
atomology
/
WannierDatasets

Tags:
physics
Wannier functions
License:
Dataset card Files
xet
 Community
qiaojunfeng commited on
Commit
9d35392
·
1 Parent(s): c84af99

Add GaAs coarse

Browse files
Files changed (13) hide show
  1. datasets/GaAs_coarse/GaAs.amn +3 -0
  2. datasets/GaAs_coarse/GaAs.eig +3 -0
  3. datasets/GaAs_coarse/GaAs.mmn +3 -0
  4. datasets/GaAs_coarse/GaAs.win +114 -0
  5. datasets/GaAs_coarse/inputs/GaAs.win +1 -0
  6. datasets/GaAs_coarse/inputs/bands.in +556 -0
  7. datasets/GaAs_coarse/inputs/bandsx.in +5 -0
  8. datasets/GaAs_coarse/inputs/opengrid.in +5 -0
  9. datasets/GaAs_coarse/inputs/p2w.in +9 -0
  10. datasets/GaAs_coarse/inputs/run.sh +43 -0
  11. datasets/GaAs_coarse/inputs/scf.in +41 -0
  12. datasets/GaAs_coarse/outputs/GaAs.val.ptg.amn +3 -0
  13. datasets/Si2_valence_coarse/outputs/ptg.amn +3 -0
datasets/GaAs_coarse/GaAs.amn ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:7f1cab883fcf0dc7168815eaad24afc6d785fafe81bd801d0819059d097561e0
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+ size 426083
datasets/GaAs_coarse/GaAs.eig ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:4abe7cb7f932b32126224ff0d8d9e4467aea15a15d79dcbb44f00330bf09540e
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+ size 29696
datasets/GaAs_coarse/GaAs.mmn ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:ccecc6cbf63c93a686621c060048ccbae16f73ce81be134f2ed311a07b417477
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+ size 4863075
datasets/GaAs_coarse/GaAs.win ADDED
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+ bands_plot = .true.
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+ conv_tol = 2.0000000000d-07
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+ conv_window = 3
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+ dis_conv_tol = 2.0000000000d-07
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+ dis_froz_max = 7.5
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+ dis_num_iter = 4000
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+ fermi_energy = 6.2881
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+ mp_grid = 4 4 4
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+ num_bands = 16
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+ num_cg_steps = 200
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+ num_iter = 4000
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+ num_wann = 8
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+ # spn_formatted = .true.
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+ wannier_plot = .true.
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+ wannier_plot_format = cube
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+ wannier_plot_supercell = 3
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+ # wvfn_formatted = .true.
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+
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+ exclude_bands = 1-5
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+
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+ begin atoms_cart
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+ ang
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+ Ga 0.0000000000 0.0000000000 0.0000000000
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+ As 1.4367121864 1.4367121864 4.3101365593
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+ end atoms_cart
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+
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+ begin projections
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+ Ga:s;p
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+ As:s;p
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+ end projections
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+
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+ begin unit_cell_cart
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+ ang
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+
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+ K 0.375 0.375 0.750 G 0.000 0.000 0.000
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+ G 0.000 0.000 0.000 L 0.500 0.500 0.500
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+ L 0.500 0.500 0.500 W 0.500 0.250 0.750
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+ W 0.500 0.250 0.750 X 0.500 0.000 0.500
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+ end kpoint_path
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+
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datasets/GaAs_coarse/inputs/GaAs.win ADDED
@@ -0,0 +1 @@
 
 
1
+ ../GaAs.win
datasets/GaAs_coarse/inputs/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 = 'qe'
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+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBE_efficiency/'
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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 = 5.6000000000d+02
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+ ecutwfc = 7.0000000000d+01
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+ ibrav = 0
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+ nat = 2
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+ nbnd = 35
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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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+ diagonalization = 'ppcg'
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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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+ As 74.921595 As.pbe-n-rrkjus_psl.0.2.UPF
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+ Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
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+ ATOMIC_POSITIONS angstrom
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+ Ga 0.0000000000 0.0000000000 0.0000000000
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+ As 1.4367121864 1.4367121864 4.3101365593
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datasets/GaAs_coarse/inputs/bandsx.in ADDED
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datasets/GaAs_coarse/inputs/opengrid.in ADDED
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+ overwrite_prefix = .true.
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datasets/GaAs_coarse/inputs/p2w.in ADDED
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+ write_unk = .true.
8
+ ! wvfn_formatted = .true.
9
+ /
datasets/GaAs_coarse/inputs/run.sh ADDED
@@ -0,0 +1,43 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ #!/bin/bash
2
+
3
+ set -e
4
+
5
+ NP=8
6
+ NK=4
7
+
8
+ PWX=pw.x
9
+ OGX=open_grid.x
10
+ W90X=wannier90.x
11
+ P2WX=pw2wannier90.x
12
+ BANDSX=bands.x
13
+
14
+ export OMP_NUM_THREADS=1
15
+
16
+ F='scf'
17
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
18
+
19
+ mkdir bands
20
+ cp bands.in bandsx.in bands/
21
+ cd bands
22
+ cp -r ../out .
23
+ F='bands'
24
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
25
+ F='bandsx'
26
+ mpirun -n $NP $BANDSX -nk $NK -in $F.in > $F.out
27
+ cd ..
28
+
29
+ # F='nscf'
30
+ # mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
31
+
32
+ F='opengrid'
33
+ # open_grid.x does not support kpool
34
+ mpirun -n $NP $OGX -in $F.in > $F.out
35
+
36
+ F='GaAs.win'
37
+ mpirun -n $NP $W90X -pp $F
38
+
39
+ F='p2w'
40
+ mpirun -n $NP $P2WX -in $F.in > $F.out
41
+
42
+ F='GaAs.win'
43
+ mpirun -n $NP $W90X $F
datasets/GaAs_coarse/inputs/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 = 'qe'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBE_efficiency/'
9
+ tprnfor = .true.
10
+ tstress = .true.
11
+ verbosity = 'high'
12
+ /
13
+ &SYSTEM
14
+ degauss = 1.0000000000d-02
15
+ ecutrho = 5.6000000000d+02
16
+ ecutwfc = 7.0000000000d+01
17
+ ibrav = 0
18
+ nat = 2
19
+ nbnd = 21
20
+ nosym = .false.
21
+ ntyp = 2
22
+ occupations = 'smearing'
23
+ smearing = 'cold'
24
+ /
25
+ &ELECTRONS
26
+ conv_thr = 4.0000000000d-10
27
+ electron_maxstep = 80
28
+ mixing_beta = 4.0000000000d-01
29
+ /
30
+ ATOMIC_SPECIES
31
+ As 74.921595 As.pbe-n-rrkjus_psl.0.2.UPF
32
+ Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
33
+ ATOMIC_POSITIONS angstrom
34
+ Ga 0.0000000000 0.0000000000 0.0000000000
35
+ As 1.4367121864 1.4367121864 4.3101365593
36
+ K_POINTS automatic
37
+ 4 4 4 0 0 0
38
+ CELL_PARAMETERS angstrom
39
+ 0.0000000000 2.8734243728 2.8734243728
40
+ 2.8734243728 0.0000000000 2.8734243728
41
+ 2.8734243728 2.8734243728 0.0000000000
datasets/GaAs_coarse/outputs/GaAs.val.ptg.amn ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:9ad715882f273d631839e23465238db9748afcdeced2085f716b3376d3e5ed6f
3
+ size 53310
datasets/Si2_valence_coarse/outputs/ptg.amn ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e41d2d3e4368e50c4c9dd255a97bc3b360cd0cba3409d34eefb53d6c42f50477
3
+ size 6720