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Wannier functions
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qiaojunfeng commited on
Commit
a450017
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1 Parent(s): 83fb14d

Add silicon HSE band

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Files changed (26) hide show
  1. datasets/Si2_hse/Si2.amn +3 -0
  2. datasets/Si2_hse/Si2.eig +3 -0
  3. datasets/Si2_hse/Si2.iamn +0 -0
  4. datasets/Si2_hse/Si2.ieig +464 -0
  5. datasets/Si2_hse/Si2.immn +0 -0
  6. datasets/Si2_hse/Si2.isym +0 -0
  7. datasets/Si2_hse/Si2.mmn +3 -0
  8. datasets/Si2_hse/Si2.win +564 -0
  9. datasets/Si2_hse/inputs/README.md +14 -0
  10. datasets/Si2_hse/inputs/bands.in +87 -0
  11. datasets/Si2_hse/inputs/p2w.in +6 -0
  12. datasets/Si2_hse/inputs/run.sh +63 -0
  13. datasets/Si2_hse/inputs/scf.in +40 -0
  14. datasets/Si2_hse/outputs/Si2.chk +3 -0
  15. datasets/Si2_hse/outputs/Si2.nnkp +3 -0
  16. datasets/Si2_hse/outputs/Si2.wout +3 -0
  17. datasets/Si2_hse/outputs/Si2_band.dat +3 -0
  18. datasets/Si2_hse/outputs/Si2_band.gnu +3 -0
  19. datasets/Si2_hse/outputs/Si2_band.kpt +3 -0
  20. datasets/Si2_hse/outputs/Si2_band.labelinfo.dat +3 -0
  21. datasets/Si2_hse/outputs/band.jl +37 -0
  22. datasets/Si2_hse/outputs/band_diff.pdf +0 -0
  23. datasets/Si2_hse/outputs/bands.out +0 -0
  24. datasets/Si2_hse/outputs/p2w.out +145 -0
  25. datasets/Si2_hse/outputs/qe_bands.xml +3 -0
  26. datasets/Si2_hse/outputs/scf.out +0 -0
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+ end kpoints
datasets/Si2_hse/inputs/README.md ADDED
@@ -0,0 +1,14 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # Run HSE Wannierization on IBZ
2
+
3
+ I am using QE `v7.4`, w90 `develop` branch (commit `b0695c208a360f05080c39b58ef510ea497ebd33`).
4
+ Python deps: run `pip install -r requirements.txt` in the repo root folder.
5
+
6
+ Steps: (also check `run.sh`)
7
+
8
+ 1. IBZ scf with sufficient `nbnd` (therefore nscf not needed) for Wannierization: `scf.in`
9
+ 2. w90 generate `nnkp`: need to first use `kmesh.py` to generate full BZ kpoints and paste into `Si2.win`
10
+ 3. pw2wan on IBZ
11
+ 4. python code to unfold IBZ to full BZ
12
+ The original code is here <https://github.com/wannier-utils-dev/symWannier>, I added some small functionalities & bug fixes.
13
+ 5. normal Wannierization of `amn/mmn/eig` on full BZ
14
+ 6. (Optional) (Need a lot more kpoints, can be very slow!) HSE bands calculation that can be used to verify the Wannier interpolation quality: `bands.in`
datasets/Si2_hse/inputs/bands.in ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ outdir = './out_bands/'
4
+ prefix = 'Si2'
5
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
6
+ verbosity = 'high'
7
+ /
8
+ &SYSTEM
9
+ degauss = 1.0000000000d-02
10
+ ecutrho = 2.4000000000d+02
11
+ ecutwfc = 3.0000000000d+01
12
+ ibrav = 0
13
+ nat = 2
14
+ ntyp = 1
15
+ nbnd = 16
16
+ occupations = 'smearing'
17
+ smearing = 'cold'
18
+ input_dft = 'hse'
19
+ ! ecutrho = ?
20
+ ! ecutfock = ?
21
+ nqx1 = 2
22
+ nqx2 = 2
23
+ nqx3 = 2
24
+ /
25
+ &ELECTRONS
26
+ conv_thr = 4.0000000000d-10
27
+ electron_maxstep = 80
28
+ mixing_beta = 4.0000000000d-01
29
+ startingpot = 'file'
30
+ /
31
+ ATOMIC_SPECIES
32
+ Si 28.085 Si.pbesol-n-rrkjus_psl.1.0.0.UPF
33
+ ATOMIC_POSITIONS crystal
34
+ Si 0.0000000000 0.0000000000 0.0000000000
35
+ Si 0.2500000000 0.2500000000 0.2500000000
36
+ K_POINTS automatic
37
+ 8 8 8 0 0 0
38
+ CELL_PARAMETERS angstrom
39
+ 0.0000000000 2.7152650000 2.7152650000
40
+ 2.7152650000 0.0000000000 2.7152650000
41
+ 2.7152650000 2.7152650000 0.0000000000
42
+ ADDITIONAL_K_POINTS crystal
43
+ 44
44
+ 0.500000 0.500000 0.500000 1.0
45
+ 0.475000 0.475000 0.475000 1.0
46
+ 0.450000 0.450000 0.450000 1.0
47
+ 0.425000 0.425000 0.425000 1.0
48
+ 0.400000 0.400000 0.400000 1.0
49
+ 0.375000 0.375000 0.375000 1.0
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+ 0.350000 0.350000 0.350000 1.0
51
+ 0.325000 0.325000 0.325000 1.0
52
+ 0.300000 0.300000 0.300000 1.0
53
+ 0.275000 0.275000 0.275000 1.0
54
+ 0.250000 0.250000 0.250000 1.0
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+ 0.225000 0.225000 0.225000 1.0
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+ 0.200000 0.200000 0.200000 1.0
57
+ 0.175000 0.175000 0.175000 1.0
58
+ 0.150000 0.150000 0.150000 1.0
59
+ 0.125000 0.125000 0.125000 1.0
60
+ 0.100000 0.100000 0.100000 1.0
61
+ 0.075000 0.075000 0.075000 1.0
62
+ 0.050000 0.050000 0.050000 1.0
63
+ 0.025000 0.025000 0.025000 1.0
64
+ 0.000000 0.000000 0.000000 1.0
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+ 0.021739 0.000000 0.021739 1.0
66
+ 0.043478 0.000000 0.043478 1.0
67
+ 0.065217 0.000000 0.065217 1.0
68
+ 0.086957 0.000000 0.086957 1.0
69
+ 0.108696 0.000000 0.108696 1.0
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+ 0.130435 0.000000 0.130435 1.0
71
+ 0.152174 0.000000 0.152174 1.0
72
+ 0.173913 0.000000 0.173913 1.0
73
+ 0.195652 0.000000 0.195652 1.0
74
+ 0.217391 0.000000 0.217391 1.0
75
+ 0.239130 0.000000 0.239130 1.0
76
+ 0.260870 0.000000 0.260870 1.0
77
+ 0.282609 0.000000 0.282609 1.0
78
+ 0.304348 0.000000 0.304348 1.0
79
+ 0.326087 0.000000 0.326087 1.0
80
+ 0.347826 0.000000 0.347826 1.0
81
+ 0.369565 0.000000 0.369565 1.0
82
+ 0.391304 0.000000 0.391304 1.0
83
+ 0.413043 0.000000 0.413043 1.0
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+ 0.434783 0.000000 0.434783 1.0
85
+ 0.456522 0.000000 0.456522 1.0
86
+ 0.478261 0.000000 0.478261 1.0
87
+ 0.500000 0.000000 0.500000 1.0
datasets/Si2_hse/inputs/p2w.in ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
+ &INPUTPP
2
+ outdir = './out/'
3
+ prefix = 'Si2'
4
+ seedname = 'Si2'
5
+ irr_bz = .true.
6
+ /
datasets/Si2_hse/inputs/run.sh ADDED
@@ -0,0 +1,63 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ #!/bin/bash
2
+
3
+ set -e
4
+
5
+ QEDIR=
6
+
7
+ NP=8
8
+ NK=4
9
+
10
+ MPIEXEC=mpirun
11
+
12
+ # QEDIR=/capstor/store/cscs/marvel/mr32/jqiao2/eiger/q-e-dev/build/bin/
13
+ # . $QEDIR/../../module_load
14
+
15
+ # NP=512
16
+ # NK=32
17
+
18
+ # MPIEXEC=srun
19
+
20
+ PWX=${QEDIR}pw.x
21
+ P2WX=${QEDIR}pw2wannier90.x
22
+ W90X=wannier90.x
23
+
24
+ PYDIR="../../src"
25
+
26
+ F='scf'
27
+ $MPIEXEC -n $NP $PWX -nk $NK -in $F.in > $F.out
28
+ exit
29
+
30
+ # Get kmesh, and paste it in w90.win file
31
+ $PYDIR/kmesh.py 8 8 8
32
+ exit
33
+
34
+ F='Si2.win'
35
+ $MPIEXEC -n $NP $W90X -pp $F
36
+ exit
37
+
38
+ F='p2w'
39
+ $MPIEXEC -n $NP $P2WX -in $F.in > $F.out
40
+ exit
41
+
42
+ # Restore full mmn, amn, eig
43
+ SYMWANNIER=`realpath $PYDIR`
44
+ export PYTHONPATH=$SYMWANNIER
45
+ python $SYMWANNIER/symwannier/write_full_data.py Si2
46
+ exit
47
+
48
+ F='Si2.win'
49
+ $MPIEXEC -n $NP $W90X $F
50
+ exit
51
+
52
+ # Run HSE PW bands
53
+ # To not overwrite scf charge density files
54
+ mkdir -p out_bands/Si2.save
55
+ cp out/Si2.save/charge-density.* out_bands/Si2.save/
56
+ cp out/Si2.save/data-file-schema.xml out_bands/Si2.save/
57
+ cp out/Si2.save/paw.txt out_bands/Si2.save/
58
+ exit
59
+
60
+ F='bands'
61
+ $MPIEXEC -n $NP $PWX -nk $NK -in $F.in > $F.out
62
+ cp out_bands/Si2.xml qe_bands.xml
63
+ exit
datasets/Si2_hse/inputs/scf.in ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'scf'
3
+ outdir = './out/'
4
+ prefix = 'Si2'
5
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
6
+ verbosity = 'high'
7
+ /
8
+ &SYSTEM
9
+ degauss = 1.0000000000d-02
10
+ ecutrho = 2.4000000000d+02
11
+ ecutwfc = 3.0000000000d+01
12
+ ibrav = 0
13
+ nat = 2
14
+ ntyp = 1
15
+ nbnd = 16
16
+ occupations = 'smearing'
17
+ smearing = 'cold'
18
+ input_dft = 'hse'
19
+ ! ecutrho = ?
20
+ ! ecutfock = ?
21
+ nqx1 = 2
22
+ nqx2 = 2
23
+ nqx3 = 2
24
+ /
25
+ &ELECTRONS
26
+ conv_thr = 4.0000000000d-10
27
+ electron_maxstep = 80
28
+ mixing_beta = 4.0000000000d-01
29
+ /
30
+ ATOMIC_SPECIES
31
+ Si 28.085 Si.pbesol-n-rrkjus_psl.1.0.0.UPF
32
+ ATOMIC_POSITIONS crystal
33
+ Si 0.0000000000 0.0000000000 0.0000000000
34
+ Si 0.2500000000 0.2500000000 0.2500000000
35
+ K_POINTS automatic
36
+ 8 8 8 0 0 0
37
+ CELL_PARAMETERS angstrom
38
+ 0.0000000000 2.7152650000 2.7152650000
39
+ 2.7152650000 0.0000000000 2.7152650000
40
+ 2.7152650000 2.7152650000 0.0000000000
datasets/Si2_hse/outputs/Si2.chk ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:80b7b6a3ad39a3774ce153d28e7a0802b1cd1fb6fce94eb69fb5bc8dd6a86969
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+ size 5814937
datasets/Si2_hse/outputs/Si2.nnkp ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ oid sha256:431fe91bdf8f9a3866693be13ec8f71ba0dbee7c074036da510c83806a200d58
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+ size 138194
datasets/Si2_hse/outputs/Si2.wout ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ oid sha256:c6a14efcad5c89f71da0adb7ec82454228b2e014d099676a7fdd0e84a20c2e22
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+ size 514898
datasets/Si2_hse/outputs/Si2_band.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ oid sha256:d4546043d48538d8f7ee3f1144bd4e55ea784cb4969581298f3304c924ca0ce1
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+ size 11640
datasets/Si2_hse/outputs/Si2_band.gnu ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:8a9f9f957e4624e7447fe9a684832f8ffcdecc618112b4ccb1761745a1e5aa7c
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+ size 225
datasets/Si2_hse/outputs/Si2_band.kpt ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:3217fe3ab356b5da98cda371e3e4800609b167f2f435abaaada692e8316fe40c
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+ size 1905
datasets/Si2_hse/outputs/Si2_band.labelinfo.dat ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:87972ddd52fe97ca0aba0f0efefe5b37ed113dd9641b00d299cd453b2a184bc0
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+ size 327
datasets/Si2_hse/outputs/band.jl ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ #!/usr/bin/env julia
2
+ using Pkg
3
+ Pkg.activate("/home/jqiao/git/WannierPlots.jl")
4
+
5
+ using Wannier
6
+ using WannierIO
7
+ using WannierPlots
8
+ using PlotlyJS
9
+
10
+ cd(@__DIR__)
11
+
12
+ qe = WannierIO.read_qe_xml("qe_bands.xml")
13
+
14
+ kpi, w90_bands = read_w90_band("Si2", qe.recip_lattice)
15
+
16
+ # Find indices of kpoints for PW bands
17
+ ik1, ik2 = open("bands.out") do io
18
+ regex = r"first=\s*(\d+), last=\s*(\d+)"
19
+ for line in eachline(io)
20
+ if occursin(regex, line)
21
+ m = match(regex, line)
22
+ return parse.(Int, m.captures)
23
+ end
24
+ end
25
+ end
26
+
27
+ qe.kpoints[ik1:ik2]
28
+
29
+ qe_bands =qe.eigenvalues[ik1:ik2]
30
+
31
+ p = plot_band_diff(kpi, qe_bands, w90_bands; qe.fermi_energy)
32
+
33
+ # set pdf size
34
+ savefig(p, "band_diff.pdf"; width=600, height=1000)
35
+
36
+ vbm, cbm = Wannier.find_vbm_cbm(qe_bands, qe.fermi_energy)
37
+ gap = cbm - vbm
datasets/Si2_hse/outputs/band_diff.pdf ADDED
Binary file (29.7 kB). View file
 
datasets/Si2_hse/outputs/bands.out ADDED
The diff for this file is too large to render. See raw diff
 
datasets/Si2_hse/outputs/p2w.out ADDED
@@ -0,0 +1,145 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ Program PW2WANNIER v.7.4 starts on 13Nov2025 at 7:12:16
3
+ Git branch: HEAD
4
+ Last git commit: a546703a761ccaf2e961f281526947e5269d4e69
5
+ Last git commit date: Mon Oct 21 12:38:43 2024 +0000
6
+ Last git commit subject: Merge branch 'master-qe-v7.4' into 'master'
7
+
8
+ This program is part of the open-source Quantum ESPRESSO suite
9
+ for quantum simulation of materials; please cite
10
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
11
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
12
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
13
+ URL http://www.quantum-espresso.org",
14
+ in publications or presentations arising from this work. More details at
15
+ http://www.quantum-espresso.org/quote
16
+
17
+ Parallel version (MPI), running on 8 processors
18
+
19
+ MPI processes distributed on 1 nodes
20
+ R & G space division: proc/nbgrp/npool/nimage = 8
21
+ 53695 MiB available memory on the printing compute node when the environment starts
22
+
23
+
24
+ Reading nscf_save data
25
+
26
+ Reading xml data from directory:
27
+
28
+ ./out/Si2.save/
29
+ EXX fraction changed: 0.25
30
+ EXX Screening parameter changed: 0.1060000
31
+
32
+ IMPORTANT: XC functional enforced from input :
33
+ Exchange-correlation= HSE
34
+ ( 1 4 12 4 0 0 0)
35
+ EXX-fraction = 0.25
36
+ Any further DFT definition will be discarded
37
+ Please, verify this is what you really want
38
+
39
+
40
+ Parallelization info
41
+ --------------------
42
+ sticks: dense smooth PW G-vecs: dense smooth PW
43
+ Min 107 54 18 2110 747 142
44
+ Max 108 55 20 2113 750 143
45
+ Sum 859 433 151 16889 5985 1139
46
+
47
+ Using Slab Decomposition
48
+
49
+ Reading collected, re-writing distributed wavefunctions
50
+
51
+ Spin CASE ( default = unpolarized )
52
+
53
+ Wannier mode is: standalone
54
+
55
+ -----------------
56
+ *** Reading nnkp
57
+ -----------------
58
+
59
+ Checking info from wannier.nnkp file
60
+
61
+ - Real lattice is ok
62
+ - Reciprocal lattice is ok
63
+ - K-points are ok
64
+ - Number of wannier functions is ok ( 8)
65
+ - All guiding functions are given
66
+
67
+ Projections:
68
+ 0.000000 0.000000 0.000000 0 1 1 1.000000
69
+ 0.000000 0.000000 0.000000 1 1 1 1.000000
70
+ 0.000000 0.000000 0.000000 1 2 1 1.000000
71
+ 0.000000 0.000000 0.000000 1 3 1 1.000000
72
+ 0.353553 0.353553 0.353553 0 1 1 1.000000
73
+ 0.353553 0.353553 0.353553 1 1 1 1.000000
74
+ 0.353553 0.353553 0.353553 1 2 1 1.000000
75
+ 0.353553 0.353553 0.353553 1 3 1 1.000000
76
+
77
+ Reading data about k-point neighbours
78
+
79
+ All neighbours are found
80
+
81
+ Opening pp-files
82
+
83
+
84
+ --------------------------
85
+ *** Compute A projections
86
+ --------------------------
87
+
88
+ Number of local k points = 29
89
+ 1 2 3 4 5 6 7 8 9 10
90
+ 11 12 13 14 15 16 17 18 19 20
91
+ 21 22 23 24 25 26 27 28 29
92
+ AMN calculated
93
+
94
+ ---------------
95
+ *** Compute M
96
+ ---------------
97
+
98
+ MMN: iknum = 29
99
+ 1 2 3 4 5 6 7 8 9 10
100
+ 11 12 13 14 15 16 17 18 19 20
101
+ 21 22 23 24 25 26 27 28 29
102
+
103
+ IBZ MMN calculated
104
+
105
+ -----------------------------------
106
+ *** Orbital terms are not computed
107
+ -----------------------------------
108
+
109
+ -----------------------------------
110
+ *** SHC terms are not computed
111
+ -----------------------------------
112
+
113
+ ----------------
114
+ *** Write bands
115
+ ----------------
116
+
117
+
118
+ -----------------------------
119
+ *** Plot info is not printed
120
+ -----------------------------
121
+
122
+ -----------------------------
123
+ *** Parity info is not printed
124
+ -----------------------------
125
+
126
+ ------------
127
+ *** Stop pp
128
+ ------------
129
+
130
+
131
+ init_pw2wan : 0.37s CPU 0.38s WALL ( 1 calls)
132
+ compute_amn : 0.56s CPU 0.56s WALL ( 1 calls)
133
+ compute_immn : 2.85s CPU 3.52s WALL ( 1 calls)
134
+
135
+ Internal routines:
136
+
137
+ PW2WANNIER : 3.80s CPU 4.47s WALL
138
+
139
+
140
+ This run was terminated on: 7:12:21 13Nov2025
141
+
142
+ =------------------------------------------------------------------------------=
143
+ JOB DONE.
144
+ =------------------------------------------------------------------------------=
145
+
datasets/Si2_hse/outputs/qe_bands.xml ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1f8d68cb967c7cc1b5f4ec48b36c5f555fc96caa2b59af1e3f29365ee4f98fa2
3
+ size 470290
datasets/Si2_hse/outputs/scf.out ADDED
The diff for this file is too large to render. See raw diff