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Datasets:
atomology
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WannierDatasets

Tags:
physics
Wannier functions
License:
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qiaojunfeng commited on
Commit
647ab9b
·
1 Parent(s): a96986f

Add Fe_soc

Browse files
Files changed (39) hide show
  1. .gitattributes +8 -0
  2. datasets/Fe_soc/Fe.amn +3 -0
  3. datasets/Fe_soc/Fe.eig +3 -0
  4. datasets/Fe_soc/Fe.mmn +3 -0
  5. datasets/Fe_soc/Fe.spn +3 -0
  6. datasets/Fe_soc/Fe.uHu +3 -0
  7. datasets/Fe_soc/Fe.win +195 -0
  8. datasets/Fe_soc/generator/Fe.win +1 -0
  9. datasets/Fe_soc/generator/bands.in +510 -0
  10. datasets/Fe_soc/generator/nscf.in +159 -0
  11. datasets/Fe_soc/generator/p2w.in +11 -0
  12. datasets/Fe_soc/generator/run.sh +33 -0
  13. datasets/Fe_soc/generator/scf.in +30 -0
  14. datasets/Fe_soc/reference/Fe.chk +3 -0
  15. datasets/Fe_soc/reference/Fe.nnkp +3 -0
  16. datasets/Fe_soc/reference/Fe.wout +3 -0
  17. datasets/Fe_soc/reference/MDRS/Fe_band.dat +3 -0
  18. datasets/Fe_soc/reference/MDRS/Fe_band.gnu +3 -0
  19. datasets/Fe_soc/reference/MDRS/Fe_band.kpt +3 -0
  20. datasets/Fe_soc/reference/MDRS/Fe_band.labelinfo.dat +3 -0
  21. datasets/Fe_soc/reference/MDRS/Fe_tb.dat +3 -0
  22. datasets/Fe_soc/reference/MDRS/Fe_wsvec.dat +3 -0
  23. datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+curv_x.py +49 -0
  24. datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+curv_y.py +49 -0
  25. datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+curv_z.py +49 -0
  26. datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+morb_x.py +49 -0
  27. datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+morb_y.py +49 -0
  28. datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+morb_z.py +49 -0
  29. datasets/Fe_soc/reference/MDRS/postw90/Fe-bands.dat +3 -0
  30. datasets/Fe_soc/reference/MDRS/postw90/Fe-curv.dat +3 -0
  31. datasets/Fe_soc/reference/MDRS/postw90/Fe-morb.dat +3 -0
  32. datasets/Fe_soc/reference/MDRS/postw90/Fe-path.kpt +3 -0
  33. datasets/Fe_soc/reference/MDRS/postw90/Fe.wpout +3 -0
  34. datasets/Fe_soc/reference/qe_bands.xml +3 -0
  35. datasets/Fe_soc/test/Fe.spn +3 -0
  36. datasets/Fe_soc/test/Fe.spn.fmt +3 -0
  37. datasets/Fe_soc/test/Fe.uHu +3 -0
  38. datasets/Fe_soc/test/Fe.uHu.fmt +3 -0
  39. datasets/Fe_soc/test/README.md +1 -0
.gitattributes CHANGED
@@ -62,6 +62,7 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
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  *.mmn filter=lfs diff=lfs merge=lfs -text
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  *.eig filter=lfs diff=lfs merge=lfs -text
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  *.spn filter=lfs diff=lfs merge=lfs -text
 
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  *.chk filter=lfs diff=lfs merge=lfs -text
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  *.chk.fmt filter=lfs diff=lfs merge=lfs -text
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  UNK* filter=lfs diff=lfs merge=lfs -text
@@ -84,3 +85,10 @@ qe_bands.dat.rap filter=lfs diff=lfs merge=lfs -text
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  *_tb.dat filter=lfs diff=lfs merge=lfs -text
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  *_wsvec.dat filter=lfs diff=lfs merge=lfs -text
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  *.mud filter=lfs diff=lfs merge=lfs -text
 
 
 
 
 
 
 
 
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  *.mmn filter=lfs diff=lfs merge=lfs -text
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  *.eig filter=lfs diff=lfs merge=lfs -text
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  *.spn filter=lfs diff=lfs merge=lfs -text
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+ *.spn.fmt filter=lfs diff=lfs merge=lfs -text
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  *.chk filter=lfs diff=lfs merge=lfs -text
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  *.chk.fmt filter=lfs diff=lfs merge=lfs -text
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  UNK* filter=lfs diff=lfs merge=lfs -text
 
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  *_tb.dat filter=lfs diff=lfs merge=lfs -text
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  *_wsvec.dat filter=lfs diff=lfs merge=lfs -text
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  *.mud filter=lfs diff=lfs merge=lfs -text
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+ *.uHu filter=lfs diff=lfs merge=lfs -text
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+ *.uHu.fmt filter=lfs diff=lfs merge=lfs -text
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+ *-bands.dat filter=lfs diff=lfs merge=lfs -text
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+ *-curv.dat 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
datasets/Fe_soc/Fe.amn ADDED
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datasets/Fe_soc/Fe.eig ADDED
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datasets/Fe_soc/Fe.spn ADDED
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+ spinors = T
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+ num_bands = 22
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+ dis_froz_max = 22
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+ dis_conv_tol = 1d-10
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+ kpath = true
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+ #kpath_task = bands+curv
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+ kpath_bands_colour = spin
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+ P 0.75 0.25 -0.25 N 0.5 0.0 -0.5
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+ end kpoint_path
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+ #kslice = true
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datasets/Fe_soc/generator/Fe.win ADDED
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+ ../Fe.win
datasets/Fe_soc/generator/bands.in ADDED
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1
+ &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 = 'Fe'
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+ pseudo_dir = '../../../pseudo/nc-fr-04_pbe_standard/'
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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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+ ibrav = 3
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+ celldm(1) = 5.4235
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+ nat = 1
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+ ntyp = 1
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+ ecutwfc = 90
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+ ecutrho = 1080
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+ lspinorb = .true.
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+ noncolin = .true.
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+ starting_magnetization(1) = -1
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+ nbnd = 50
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+ occupations = 'smearing'
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+ smearing = 'cold'
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+ degauss = 0.02
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+ ! nosym = .true.
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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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+ Fe 55.85 Fe.upf
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datasets/Fe_soc/generator/nscf.in ADDED
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1
+ &control
2
+ calculation = 'nscf'
3
+ restart_mode = 'from_scratch'
4
+ pseudo_dir = '../../../pseudo/nc-fr-04_pbe_standard/'
5
+ outdir = 'out/'
6
+ prefix = 'Fe'
7
+ /
8
+ &system
9
+ ibrav = 3
10
+ celldm(1) = 5.4235
11
+ nat = 1
12
+ ntyp = 1
13
+ ecutwfc = 90
14
+ ecutrho = 1080
15
+ lspinorb = .true.
16
+ noncolin = .true.
17
+ starting_magnetization(1) = -1
18
+ nbnd = 30
19
+ occupations = 'smearing'
20
+ smearing = 'cold'
21
+ degauss = 0.02
22
+ nosym = .true.
23
+ /
24
+ &electrons
25
+ ! startingwfc = 'random'
26
+ ! diagonalization = 'cg'
27
+ conv_thr = 1.0e-10
28
+ /
29
+ ATOMIC_SPECIES
30
+ Fe 55.85 Fe.upf
31
+ ATOMIC_POSITIONS
32
+ Fe 0.0 0.0 0.0
33
+ K_POINTS crystal
34
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datasets/Fe_soc/generator/p2w.in ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &inputpp
2
+ outdir = 'out/'
3
+ prefix = 'Fe'
4
+ seedname = 'Fe'
5
+ write_mmn = .true.
6
+ write_amn = .true.
7
+ write_spn = .true.
8
+ write_unk = .false.
9
+ write_uHu = .true.
10
+ ! uHu_formatted = .true.
11
+ /
datasets/Fe_soc/generator/run.sh ADDED
@@ -0,0 +1,33 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ #!/bin/bash
2
+
3
+ set -e
4
+
5
+ NP=8
6
+ NK=4
7
+
8
+ PWX=pw.x
9
+ P2WX=pw2wannier90.x
10
+ W90X=wannier90.x
11
+ PW90X=postw90.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
+ cp out/Fe.xml qe_bands.xml
19
+
20
+ F='nscf'
21
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
22
+
23
+ F='Fe.win'
24
+ mpirun -n $NP $W90X -pp $F
25
+
26
+ F='p2w'
27
+ mpirun -n $NP $P2WX -in $F.in > $F.out
28
+
29
+ F='Fe.win'
30
+ mpirun -n $NP $W90X $F
31
+
32
+ F='Fe.win'
33
+ mpirun -n $NP $PW90X $F
datasets/Fe_soc/generator/scf.in ADDED
@@ -0,0 +1,30 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &control
2
+ calculation = 'scf'
3
+ restart_mode = 'from_scratch'
4
+ pseudo_dir = '../../../pseudo/nc-fr-04_pbe_standard/'
5
+ outdir = 'out/'
6
+ prefix = 'Fe'
7
+ /
8
+ &system
9
+ ibrav = 3
10
+ celldm(1) = 5.4235
11
+ nat = 1
12
+ ntyp = 1
13
+ ecutwfc = 90
14
+ ecutrho = 1080
15
+ lspinorb = .true.
16
+ noncolin = .true.
17
+ starting_magnetization(1) = -1
18
+ occupations = 'smearing'
19
+ smearing = 'cold'
20
+ degauss = 0.02
21
+ /
22
+ &electrons
23
+ conv_thr = 1.0e-8
24
+ /
25
+ ATOMIC_SPECIES
26
+ Fe 55.85 Fe.upf
27
+ ATOMIC_POSITIONS
28
+ Fe 0.0 0.0 0.0
29
+ K_POINTS (automatic)
30
+ 8 8 8 0 0 0
datasets/Fe_soc/reference/Fe.chk ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:5389403f7211697667d0c5c6030fc3630c3e3af6af7269566a7ab9dbfc66ceef
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+ size 7375453
datasets/Fe_soc/reference/Fe.nnkp ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:e2b585906a02c4bfa0cd32ded838a4cce9b051739b47a239e07ef3cb17c8b3b6
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+ size 50543
datasets/Fe_soc/reference/Fe.wout ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:488540cab2bb41c91a13ecd993e9a9398f53b85d4446379e599ea1d0cc666f9e
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+ size 4118355
datasets/Fe_soc/reference/MDRS/Fe_band.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:64c29a8452df8c1acc778f86747ca85fde770c1fe3b0fd41ff20f2edb8055e83
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+ size 247152
datasets/Fe_soc/reference/MDRS/Fe_band.gnu ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:68db4df5ce3a61c0968d820af670a8d3aa45854109db0562738e5debcba96410
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+ size 538
datasets/Fe_soc/reference/MDRS/Fe_band.kpt ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:c6e92512af0478a5d01212415c73114e36c937a10087be7e1b688eed99d9b981
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+ size 20137
datasets/Fe_soc/reference/MDRS/Fe_band.labelinfo.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:65979b3d6001da1e044cc94b0d3790ea7c99fd468b335a76af3972dad9abb780
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+ size 872
datasets/Fe_soc/reference/MDRS/Fe_tb.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:32e9a30ec1ff7f8f47cc169441cefe5ecea6401ab132d8c59be0859348ee379a
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+ size 5441811
datasets/Fe_soc/reference/MDRS/Fe_wsvec.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:512e30c40ff2a17050319ff58f7c6be317ef854b55d43d7ab5e2bf67710a0a39
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+ size 1690241
datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+curv_x.py ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ import pylab as pl
2
+ import numpy as np
3
+ from matplotlib.gridspec import GridSpec
4
+ tick_labels=[]
5
+ tick_locs=[]
6
+ tick_labels.append('$\Gamma$')
7
+ tick_locs.append(0)
8
+ tick_labels.append(' H'.strip())
9
+ tick_locs.append( 2.189269)
10
+ tick_labels.append(' N'.strip())
11
+ tick_locs.append( 3.737316)
12
+ tick_labels.append('$\Gamma$')
13
+ tick_locs.append( 5.285362)
14
+ tick_labels.append(' P'.strip())
15
+ tick_locs.append( 7.181325)
16
+ tick_labels.append('H'.strip())
17
+ tick_locs.append( 9.077287)
18
+ tick_labels.append(' N'.strip())
19
+ tick_locs.append( 10.171922)
20
+ fig = pl.figure()
21
+ gs = GridSpec(2, 1,hspace=0.00)
22
+ axes1 = pl.subplot(gs[0, 0:])
23
+ data = np.loadtxt('Fe-bands.dat')
24
+ x=data[:,0]
25
+ y=data[:,1]- 17.613200
26
+ z=data[:,2]
27
+ pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
28
+ pl.xlim([0,max(x)])
29
+ pl.ylim([-0.65,0.65]) # Adjust this range as needed
30
+ pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
31
+ pl.xticks(tick_locs,tick_labels)
32
+ for n in range(1,len(tick_locs)):
33
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
34
+ pl.ylabel('Energy$-$E$_F$ [eV]')
35
+ pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
36
+ axes2 = pl.subplot(gs[1, 0:])
37
+ data = np.loadtxt('Fe-curv.dat')
38
+ x=data[:,0]
39
+ y=data[:,1]
40
+ pl.plot(x,y,color='k')
41
+ pl.xlim([0,max(x)])
42
+ pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
43
+ pl.xticks(tick_locs,tick_labels)
44
+ for n in range(1,len(tick_locs)):
45
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
46
+ pl.ylabel('$-\Omega_x(\mathbf{k})$ [ $\AA^2$ ]')
47
+ outfile = 'Fe-bands+curv_x.pdf'
48
+ pl.savefig(outfile,bbox_inches='tight')
49
+ pl.show()
datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+curv_y.py ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ import pylab as pl
2
+ import numpy as np
3
+ from matplotlib.gridspec import GridSpec
4
+ tick_labels=[]
5
+ tick_locs=[]
6
+ tick_labels.append('$\Gamma$')
7
+ tick_locs.append(0)
8
+ tick_labels.append(' H'.strip())
9
+ tick_locs.append( 2.189269)
10
+ tick_labels.append(' N'.strip())
11
+ tick_locs.append( 3.737316)
12
+ tick_labels.append('$\Gamma$')
13
+ tick_locs.append( 5.285362)
14
+ tick_labels.append(' P'.strip())
15
+ tick_locs.append( 7.181325)
16
+ tick_labels.append('H'.strip())
17
+ tick_locs.append( 9.077287)
18
+ tick_labels.append(' N'.strip())
19
+ tick_locs.append( 10.171922)
20
+ fig = pl.figure()
21
+ gs = GridSpec(2, 1,hspace=0.00)
22
+ axes1 = pl.subplot(gs[0, 0:])
23
+ data = np.loadtxt('Fe-bands.dat')
24
+ x=data[:,0]
25
+ y=data[:,1]- 17.613200
26
+ z=data[:,2]
27
+ pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
28
+ pl.xlim([0,max(x)])
29
+ pl.ylim([-0.65,0.65]) # Adjust this range as needed
30
+ pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
31
+ pl.xticks(tick_locs,tick_labels)
32
+ for n in range(1,len(tick_locs)):
33
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
34
+ pl.ylabel('Energy$-$E$_F$ [eV]')
35
+ pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
36
+ axes2 = pl.subplot(gs[1, 0:])
37
+ data = np.loadtxt('Fe-curv.dat')
38
+ x=data[:,0]
39
+ y=data[:,2]
40
+ pl.plot(x,y,color='k')
41
+ pl.xlim([0,max(x)])
42
+ pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
43
+ pl.xticks(tick_locs,tick_labels)
44
+ for n in range(1,len(tick_locs)):
45
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
46
+ pl.ylabel('$-\Omega_y(\mathbf{k})$ [ $\AA^2$ ]')
47
+ outfile = 'Fe-bands+curv_y.pdf'
48
+ pl.savefig(outfile,bbox_inches='tight')
49
+ pl.show()
datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+curv_z.py ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ import pylab as pl
2
+ import numpy as np
3
+ from matplotlib.gridspec import GridSpec
4
+ tick_labels=[]
5
+ tick_locs=[]
6
+ tick_labels.append('$\Gamma$')
7
+ tick_locs.append(0)
8
+ tick_labels.append(' H'.strip())
9
+ tick_locs.append( 2.189269)
10
+ tick_labels.append(' N'.strip())
11
+ tick_locs.append( 3.737316)
12
+ tick_labels.append('$\Gamma$')
13
+ tick_locs.append( 5.285362)
14
+ tick_labels.append(' P'.strip())
15
+ tick_locs.append( 7.181325)
16
+ tick_labels.append('H'.strip())
17
+ tick_locs.append( 9.077287)
18
+ tick_labels.append(' N'.strip())
19
+ tick_locs.append( 10.171922)
20
+ fig = pl.figure()
21
+ gs = GridSpec(2, 1,hspace=0.00)
22
+ axes1 = pl.subplot(gs[0, 0:])
23
+ data = np.loadtxt('Fe-bands.dat')
24
+ x=data[:,0]
25
+ y=data[:,1]- 17.613200
26
+ z=data[:,2]
27
+ pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
28
+ pl.xlim([0,max(x)])
29
+ pl.ylim([-0.65,0.65]) # Adjust this range as needed
30
+ pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
31
+ pl.xticks(tick_locs,tick_labels)
32
+ for n in range(1,len(tick_locs)):
33
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
34
+ pl.ylabel('Energy$-$E$_F$ [eV]')
35
+ pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
36
+ axes2 = pl.subplot(gs[1, 0:])
37
+ data = np.loadtxt('Fe-curv.dat')
38
+ x=data[:,0]
39
+ y=data[:,3]
40
+ pl.plot(x,y,color='k')
41
+ pl.xlim([0,max(x)])
42
+ pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
43
+ pl.xticks(tick_locs,tick_labels)
44
+ for n in range(1,len(tick_locs)):
45
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
46
+ pl.ylabel('$-\Omega_z(\mathbf{k})$ [ $\AA^2$ ]')
47
+ outfile = 'Fe-bands+curv_z.pdf'
48
+ pl.savefig(outfile,bbox_inches='tight')
49
+ pl.show()
datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+morb_x.py ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ import pylab as pl
2
+ import numpy as np
3
+ from matplotlib.gridspec import GridSpec
4
+ tick_labels=[]
5
+ tick_locs=[]
6
+ tick_labels.append('$\Gamma$')
7
+ tick_locs.append(0)
8
+ tick_labels.append(' H'.strip())
9
+ tick_locs.append( 2.189269)
10
+ tick_labels.append(' N'.strip())
11
+ tick_locs.append( 3.737316)
12
+ tick_labels.append('$\Gamma$')
13
+ tick_locs.append( 5.285362)
14
+ tick_labels.append(' P'.strip())
15
+ tick_locs.append( 7.181325)
16
+ tick_labels.append('H'.strip())
17
+ tick_locs.append( 9.077287)
18
+ tick_labels.append(' N'.strip())
19
+ tick_locs.append( 10.171922)
20
+ fig = pl.figure()
21
+ gs = GridSpec(2, 1,hspace=0.00)
22
+ axes1 = pl.subplot(gs[0, 0:])
23
+ data = np.loadtxt('Fe-bands.dat')
24
+ x=data[:,0]
25
+ y=data[:,1]- 17.613200
26
+ z=data[:,2]
27
+ pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
28
+ pl.xlim([0,max(x)])
29
+ pl.ylim([-0.65,0.65]) # Adjust this range as needed
30
+ pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
31
+ pl.xticks(tick_locs,tick_labels)
32
+ for n in range(1,len(tick_locs)):
33
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
34
+ pl.ylabel('Energy$-$E$_F$ [eV]')
35
+ pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
36
+ axes2 = pl.subplot(gs[1, 0:])
37
+ data = np.loadtxt('Fe-morb.dat')
38
+ x=data[:,0]
39
+ y=data[:,1]
40
+ pl.plot(x,y,color='k')
41
+ pl.xlim([0,max(x)])
42
+ pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
43
+ pl.xticks(tick_locs,tick_labels)
44
+ for n in range(1,len(tick_locs)):
45
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
46
+ pl.ylabel(r'$M^{\rm{orb}}_z(\mathbf{k})$ [ Ry$\cdot\AA^2$ ]')
47
+ outfile = 'Fe-morb_x.pdf'
48
+ pl.savefig(outfile,bbox_inches='tight')
49
+ pl.show()
datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+morb_y.py ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ import pylab as pl
2
+ import numpy as np
3
+ from matplotlib.gridspec import GridSpec
4
+ tick_labels=[]
5
+ tick_locs=[]
6
+ tick_labels.append('$\Gamma$')
7
+ tick_locs.append(0)
8
+ tick_labels.append(' H'.strip())
9
+ tick_locs.append( 2.189269)
10
+ tick_labels.append(' N'.strip())
11
+ tick_locs.append( 3.737316)
12
+ tick_labels.append('$\Gamma$')
13
+ tick_locs.append( 5.285362)
14
+ tick_labels.append(' P'.strip())
15
+ tick_locs.append( 7.181325)
16
+ tick_labels.append('H'.strip())
17
+ tick_locs.append( 9.077287)
18
+ tick_labels.append(' N'.strip())
19
+ tick_locs.append( 10.171922)
20
+ fig = pl.figure()
21
+ gs = GridSpec(2, 1,hspace=0.00)
22
+ axes1 = pl.subplot(gs[0, 0:])
23
+ data = np.loadtxt('Fe-bands.dat')
24
+ x=data[:,0]
25
+ y=data[:,1]- 17.613200
26
+ z=data[:,2]
27
+ pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
28
+ pl.xlim([0,max(x)])
29
+ pl.ylim([-0.65,0.65]) # Adjust this range as needed
30
+ pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
31
+ pl.xticks(tick_locs,tick_labels)
32
+ for n in range(1,len(tick_locs)):
33
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
34
+ pl.ylabel('Energy$-$E$_F$ [eV]')
35
+ pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
36
+ axes2 = pl.subplot(gs[1, 0:])
37
+ data = np.loadtxt('Fe-morb.dat')
38
+ x=data[:,0]
39
+ y=data[:,2]
40
+ pl.plot(x,y,color='k')
41
+ pl.xlim([0,max(x)])
42
+ pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
43
+ pl.xticks(tick_locs,tick_labels)
44
+ for n in range(1,len(tick_locs)):
45
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
46
+ pl.ylabel(r'$M^{\rm{orb}}_z(\mathbf{k})$ [ Ry$\cdot\AA^2$ ]')
47
+ outfile = 'Fe-morb_y.pdf'
48
+ pl.savefig(outfile,bbox_inches='tight')
49
+ pl.show()
datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+morb_z.py ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ import pylab as pl
2
+ import numpy as np
3
+ from matplotlib.gridspec import GridSpec
4
+ tick_labels=[]
5
+ tick_locs=[]
6
+ tick_labels.append('$\Gamma$')
7
+ tick_locs.append(0)
8
+ tick_labels.append(' H'.strip())
9
+ tick_locs.append( 2.189269)
10
+ tick_labels.append(' N'.strip())
11
+ tick_locs.append( 3.737316)
12
+ tick_labels.append('$\Gamma$')
13
+ tick_locs.append( 5.285362)
14
+ tick_labels.append(' P'.strip())
15
+ tick_locs.append( 7.181325)
16
+ tick_labels.append('H'.strip())
17
+ tick_locs.append( 9.077287)
18
+ tick_labels.append(' N'.strip())
19
+ tick_locs.append( 10.171922)
20
+ fig = pl.figure()
21
+ gs = GridSpec(2, 1,hspace=0.00)
22
+ axes1 = pl.subplot(gs[0, 0:])
23
+ data = np.loadtxt('Fe-bands.dat')
24
+ x=data[:,0]
25
+ y=data[:,1]- 17.613200
26
+ z=data[:,2]
27
+ pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
28
+ pl.xlim([0,max(x)])
29
+ pl.ylim([-0.65,0.65]) # Adjust this range as needed
30
+ pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
31
+ pl.xticks(tick_locs,tick_labels)
32
+ for n in range(1,len(tick_locs)):
33
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
34
+ pl.ylabel('Energy$-$E$_F$ [eV]')
35
+ pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
36
+ axes2 = pl.subplot(gs[1, 0:])
37
+ data = np.loadtxt('Fe-morb.dat')
38
+ x=data[:,0]
39
+ y=data[:,3]
40
+ pl.plot(x,y,color='k')
41
+ pl.xlim([0,max(x)])
42
+ pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
43
+ pl.xticks(tick_locs,tick_labels)
44
+ for n in range(1,len(tick_locs)):
45
+ pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
46
+ pl.ylabel(r'$M^{\rm{orb}}_z(\mathbf{k})$ [ Ry$\cdot\AA^2$ ]')
47
+ outfile = 'Fe-morb_z.pdf'
48
+ pl.savefig(outfile,bbox_inches='tight')
49
+ pl.show()
datasets/Fe_soc/reference/MDRS/postw90/Fe-bands.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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datasets/Fe_soc/reference/MDRS/postw90/Fe-curv.dat ADDED
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datasets/Fe_soc/reference/MDRS/postw90/Fe-morb.dat ADDED
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datasets/Fe_soc/reference/MDRS/postw90/Fe-path.kpt ADDED
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datasets/Fe_soc/reference/qe_bands.xml ADDED
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datasets/Fe_soc/test/Fe.spn ADDED
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datasets/Fe_soc/test/Fe.spn.fmt ADDED
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+ version https://git-lfs.github.com/spec/v1
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datasets/Fe_soc/test/Fe.uHu ADDED
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datasets/Fe_soc/test/Fe.uHu.fmt ADDED
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datasets/Fe_soc/test/README.md ADDED
@@ -0,0 +1 @@
 
 
1
+ These are tiny-size files (few bands and kpoints) just for WannierIO.jl tests.