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Datasets:
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WannierDatasets

Tags:
physics
Wannier functions
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qiaojunfeng commited on
Commit
2462bd3
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1 Parent(s): 4b0f63d

Add silicon with 3d

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Files changed (46) hide show
  1. README.md +1 -0
  2. datasets/.gitignore +5 -2
  3. datasets/Si2_3d/Si2.amn +3 -0
  4. datasets/Si2_3d/Si2.eig +3 -0
  5. datasets/Si2_3d/Si2.mmn +3 -0
  6. datasets/Si2_3d/Si2.win +988 -0
  7. datasets/Si2_3d/inputs/README.md +36 -0
  8. datasets/Si2_3d/inputs/Si2.win +1 -0
  9. datasets/Si2_3d/inputs/bands.in +246 -0
  10. datasets/Si2_3d/inputs/nscf.in +775 -0
  11. datasets/Si2_3d/inputs/p2w.in +10 -0
  12. datasets/Si2_3d/inputs/proj.in +7 -0
  13. datasets/Si2_3d/inputs/projectors/Si.dat +0 -0
  14. datasets/Si2_3d/inputs/run.sh +33 -0
  15. datasets/Si2_3d/inputs/scf.in +41 -0
  16. datasets/Si2_3d/outputs/Si2.nnkp +3 -0
  17. datasets/Si2_3d/outputs/Si2.pdos_atm#1(Si)_wfc#1(s) +310 -0
  18. datasets/Si2_3d/outputs/Si2.pdos_atm#1(Si)_wfc#2(p) +310 -0
  19. datasets/Si2_3d/outputs/Si2.pdos_atm#1(Si)_wfc#3(d) +310 -0
  20. datasets/Si2_3d/outputs/Si2.pdos_atm#2(Si)_wfc#1(s) +310 -0
  21. datasets/Si2_3d/outputs/Si2.pdos_atm#2(Si)_wfc#2(p) +310 -0
  22. datasets/Si2_3d/outputs/Si2.pdos_atm#2(Si)_wfc#3(d) +310 -0
  23. datasets/Si2_3d/outputs/Si2.pdos_tot +310 -0
  24. datasets/Si2_3d/outputs/Si2.projwfc_up +0 -0
  25. datasets/Si2_3d/outputs/bands.out +0 -0
  26. datasets/Si2_3d/outputs/mlwf/Si2.chk +3 -0
  27. datasets/Si2_3d/outputs/mlwf/Si2.wout +3 -0
  28. datasets/Si2_3d/outputs/mlwf/Si2_band.dat +3 -0
  29. datasets/Si2_3d/outputs/mlwf/Si2_band.gnu +3 -0
  30. datasets/Si2_3d/outputs/mlwf/Si2_band.kpt +3 -0
  31. datasets/Si2_3d/outputs/mlwf/Si2_band.labelinfo.dat +3 -0
  32. datasets/Si2_3d/outputs/mlwf/Si2_tb.dat +3 -0
  33. datasets/Si2_3d/outputs/mlwf/Si2_wsvec.dat +3 -0
  34. datasets/Si2_3d/outputs/nscf.out +0 -0
  35. datasets/Si2_3d/outputs/p2w.out +312 -0
  36. datasets/Si2_3d/outputs/proj.out +0 -0
  37. datasets/Si2_3d/outputs/proj_only/Si2.chk +3 -0
  38. datasets/Si2_3d/outputs/proj_only/Si2.wout +3 -0
  39. datasets/Si2_3d/outputs/proj_only/Si2_band.dat +3 -0
  40. datasets/Si2_3d/outputs/proj_only/Si2_band.gnu +3 -0
  41. datasets/Si2_3d/outputs/proj_only/Si2_band.kpt +3 -0
  42. datasets/Si2_3d/outputs/proj_only/Si2_band.labelinfo.dat +3 -0
  43. datasets/Si2_3d/outputs/proj_only/Si2_tb.dat +3 -0
  44. datasets/Si2_3d/outputs/proj_only/Si2_wsvec.dat +3 -0
  45. datasets/Si2_3d/outputs/qe_bands.xml +3 -0
  46. datasets/Si2_3d/outputs/scf.out +1316 -0
README.md CHANGED
@@ -13,6 +13,7 @@ Datasets of input files for Wannier functions.
13
 
14
  - `Si2_valence`: Silicon valence band only
15
  - `Si2`: Silicon valence and conduction bands
 
16
  - `Cu`: copper, metal
17
  - `graphene`: graphene, 2D material
18
  - `graphene_soc`: graphene, 2D material, with spin orbit coupling (SOC)
 
13
 
14
  - `Si2_valence`: Silicon valence band only
15
  - `Si2`: Silicon valence and conduction bands
16
+ - `Si2_3d`: Silicon with 3d orbitals included in the projection
17
  - `Cu`: copper, metal
18
  - `graphene`: graphene, 2D material
19
  - `graphene_soc`: graphene, 2D material, with spin orbit coupling (SOC)
datasets/.gitignore CHANGED
@@ -2,13 +2,16 @@
2
  *.upf
3
  *.UPF
4
 
 
 
 
5
  # QE outputs
6
  out/
7
  # *.out
8
  # bands.dat
9
  # *.projwfc_up
10
- *.pdos_atm#*
11
- *.pdos_tot
12
 
13
  # W90 inputs
14
  # I should git add these files
 
2
  *.upf
3
  *.UPF
4
 
5
+ # slurm
6
+ slurm*.out
7
+
8
  # QE outputs
9
  out/
10
  # *.out
11
  # bands.dat
12
  # *.projwfc_up
13
+ # *.pdos_atm#*
14
+ # *.pdos_tot
15
 
16
  # W90 inputs
17
  # I should git add these files
datasets/Si2_3d/Si2.amn ADDED
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datasets/Si2_3d/Si2.eig ADDED
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datasets/Si2_3d/Si2.mmn ADDED
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datasets/Si2_3d/Si2.win ADDED
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+ auto_projections = .true.
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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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+
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+ # Projection-only
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+ #dis_num_iter = 1
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+ #num_iter = 1
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+ # MLWF
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+ dis_num_iter = 4000
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+ num_iter = 4000
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+
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+ dis_conv_tol = 2.0000000000d-07
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+ dis_froz_proj = true
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+ dis_proj_max = 0.95
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+ dis_proj_min = 0.01
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+ fermi_energy = 6.5903
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+ mp_grid = 9 9 9
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+ num_bands = 40
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+ num_cg_steps = 200
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+ num_wann = 18
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+ !restart = plot
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+ !wannier_plot = .true.
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+ !wannier_plot_format = cube
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+ !wannier_plot_supercell = 6
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+ write_tb = .true.
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+ !wvfn_formatted = .false.
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+ begin atoms_cart
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+ Si 4.0482056439 1.3494018813 4.0482056439
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+ Si 0.0000000000 0.0000000000 0.0000000000
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+ end atoms_cart
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851
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853
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855
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857
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866
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891
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897
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901
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902
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903
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904
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905
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906
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907
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908
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910
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911
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912
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925
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927
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931
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933
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939
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940
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941
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942
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947
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948
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949
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950
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952
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956
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958
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959
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960
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961
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964
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965
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966
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967
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968
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969
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974
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975
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976
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977
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978
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979
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980
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981
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982
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983
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984
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985
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986
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987
+ 0.88888889 0.88888889 0.88888889 1.371742e-03
988
+ end kpoints
datasets/Si2_3d/inputs/README.md ADDED
@@ -0,0 +1,36 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # Silicon with 3d orbitals
2
+
3
+ Here we use a customized UPF file with 3d orbitals included. With this, we
4
+ can run both QE `projwfc.x` and `pw2wannier90.x` with 3d orbitals.
5
+
6
+ Note it is also possible to use projectors in a `dat` file in the `pw2wannier90.x`
7
+ step. In fact, the `projectors/Si.dat` file is just the orbitals in the `pseudo/Si.spd.UPF`
8
+ file. However, in this case we cannot use `projwfc.x` to check the projectabilities
9
+ of QE band structure.
10
+
11
+ ## Input files for using pseudo-atomic orbital projections in pw2wannier90
12
+
13
+ To use this:
14
+ 1. add `auto_projections = .true.` in wannier90 input win file
15
+ 2. generate `nnkp` as usual
16
+ 3. run `pw2wannier90.x` with additional input tag `atom_proj = .true.`
17
+ if there are additional two tags, the code will use user-provided projectors:
18
+ `atom_proj_ext = .true.`: switch to external projectors
19
+ `atom_proj_dir = './projectors'`: folder name for external projectors
20
+ The external projectors are the radial functions of atomic orbitals defined
21
+ on a radial grid. Each element should have one file named as `element.dat`,
22
+ where `element` is the atomic symbol, e.g. `Si.dat` for silicon.
23
+ The file should have the following format
24
+ ```
25
+ 1141 3
26
+ 0 1 2
27
+ -9.639057329615259 0.000065134426111 3.32211124436945e-05 1.86840239681223e-09 7.382317764983998e-14
28
+ ...
29
+ ```
30
+ The first line has two numbers: number of radial grid points and number of projectors.
31
+ The second line lists the angular momentum of each projector, 0 for s, 1 for p, 2 for d, etc.
32
+ The following lines are the radial functions of the projectors,
33
+ each line has the number_of_projectors + 2 columns,
34
+ where the 1st column is the logarithm of the radial grid, x = log(r),
35
+ the second column is the actual radial grid, r = exp(x),
36
+ the rest columns are the radial functions.
datasets/Si2_3d/inputs/Si2.win ADDED
@@ -0,0 +1 @@
 
 
1
+ ../Si2.win
datasets/Si2_3d/inputs/bands.in ADDED
@@ -0,0 +1,246 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'bands'
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 = 'Si2'
8
+ ! pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBE_efficiency/'
9
+ pseudo_dir = 'pseudo/'
10
+ tprnfor = .true.
11
+ tstress = .true.
12
+ verbosity = 'high'
13
+ /
14
+ &SYSTEM
15
+ degauss = 0.01
16
+ ecutrho = 240
17
+ ecutwfc = 50
18
+ ibrav = 0
19
+ nat = 2
20
+ nbnd = 40
21
+ ntyp = 1
22
+ occupations = 'smearing'
23
+ smearing = 'cold'
24
+ /
25
+ &ELECTRONS
26
+ conv_thr = 1d-7
27
+ diago_full_acc = .true.
28
+ electron_maxstep = 80
29
+ mixing_beta = 0.4
30
+ diagonalization = 'paro'
31
+ startingpot = 'file'
32
+ /
33
+ ATOMIC_SPECIES
34
+ Si 28.085 Si.spd.UPF
35
+ !Si 28.085 Si.pbe-n-rrkjus_psl.1.0.0.UPF
36
+ ATOMIC_POSITIONS angstrom
37
+ Si 4.0482056439 1.3494018813 4.0482056439
38
+ Si 0.0000000000 0.0000000000 0.0000000000
39
+ CELL_PARAMETERS angstrom
40
+ 0.0000000000 2.6988037626 2.6988037626
41
+ 2.6988037626 0.0000000000 2.6988037626
42
+ 2.6988037626 2.6988037626 0.0000000000
43
+ K_POINTS crystal
44
+ 202
45
+ 0.0000000000 0.0000000000 0.0000000000 1.0
46
+ 0.0111111111 0.0000000000 0.0111111111 1.0
47
+ 0.0222222222 0.0000000000 0.0222222222 1.0
48
+ 0.0333333333 0.0000000000 0.0333333333 1.0
49
+ 0.0444444444 0.0000000000 0.0444444444 1.0
50
+ 0.0555555556 0.0000000000 0.0555555556 1.0
51
+ 0.0666666667 0.0000000000 0.0666666667 1.0
52
+ 0.0777777778 0.0000000000 0.0777777778 1.0
53
+ 0.0888888889 0.0000000000 0.0888888889 1.0
54
+ 0.1000000000 0.0000000000 0.1000000000 1.0
55
+ 0.1111111111 0.0000000000 0.1111111111 1.0
56
+ 0.1222222222 0.0000000000 0.1222222222 1.0
57
+ 0.1333333333 0.0000000000 0.1333333333 1.0
58
+ 0.1444444444 -0.0000000000 0.1444444444 1.0
59
+ 0.1555555556 0.0000000000 0.1555555556 1.0
60
+ 0.1666666667 -0.0000000000 0.1666666667 1.0
61
+ 0.1777777778 0.0000000000 0.1777777778 1.0
62
+ 0.1888888889 -0.0000000000 0.1888888889 1.0
63
+ 0.2000000000 0.0000000000 0.2000000000 1.0
64
+ 0.2111111111 0.0000000000 0.2111111111 1.0
65
+ 0.2222222222 0.0000000000 0.2222222222 1.0
66
+ 0.2333333333 -0.0000000000 0.2333333333 1.0
67
+ 0.2444444444 0.0000000000 0.2444444444 1.0
68
+ 0.2555555556 -0.0000000000 0.2555555556 1.0
69
+ 0.2666666667 0.0000000000 0.2666666667 1.0
70
+ 0.2777777778 -0.0000000000 0.2777777778 1.0
71
+ 0.2888888889 -0.0000000000 0.2888888889 1.0
72
+ 0.3000000000 0.0000000000 0.3000000000 1.0
73
+ 0.3111111111 0.0000000000 0.3111111111 1.0
74
+ 0.3222222222 -0.0000000000 0.3222222222 1.0
75
+ 0.3333333333 -0.0000000000 0.3333333333 1.0
76
+ 0.3444444444 0.0000000000 0.3444444444 1.0
77
+ 0.3555555556 0.0000000000 0.3555555556 1.0
78
+ 0.3666666667 0.0000000000 0.3666666667 1.0
79
+ 0.3777777778 -0.0000000000 0.3777777778 1.0
80
+ 0.3888888889 -0.0000000000 0.3888888889 1.0
81
+ 0.4000000000 0.0000000000 0.4000000000 1.0
82
+ 0.4111111111 -0.0000000000 0.4111111111 1.0
83
+ 0.4222222222 0.0000000000 0.4222222222 1.0
84
+ 0.4333333333 -0.0000000000 0.4333333333 1.0
85
+ 0.4444444444 0.0000000000 0.4444444444 1.0
86
+ 0.4555555556 -0.0000000000 0.4555555556 1.0
87
+ 0.4666666667 -0.0000000000 0.4666666667 1.0
88
+ 0.4777777778 0.0000000000 0.4777777778 1.0
89
+ 0.4888888889 0.0000000000 0.4888888889 1.0
90
+ 0.5000000000 0.0000000000 0.5000000000 1.0
91
+ 0.5083333333 0.0166666667 0.5083333333 1.0
92
+ 0.5166666667 0.0333333333 0.5166666667 1.0
93
+ 0.5250000000 0.0500000000 0.5250000000 1.0
94
+ 0.5333333333 0.0666666667 0.5333333333 1.0
95
+ 0.5416666667 0.0833333333 0.5416666667 1.0
96
+ 0.5500000000 0.1000000000 0.5500000000 1.0
97
+ 0.5583333333 0.1166666667 0.5583333333 1.0
98
+ 0.5666666667 0.1333333333 0.5666666667 1.0
99
+ 0.5750000000 0.1500000000 0.5750000000 1.0
100
+ 0.5833333333 0.1666666667 0.5833333333 1.0
101
+ 0.5916666667 0.1833333333 0.5916666667 1.0
102
+ 0.6000000000 0.2000000000 0.6000000000 1.0
103
+ 0.6083333333 0.2166666667 0.6083333333 1.0
104
+ 0.6166666667 0.2333333333 0.6166666667 1.0
105
+ 0.6250000000 0.2500000000 0.6250000000 1.0
106
+ 0.3750000000 0.3750000000 0.7500000000 1.0
107
+ 0.3671875000 0.3671875000 0.7343750000 1.0
108
+ 0.3593750000 0.3593750000 0.7187500000 1.0
109
+ 0.3515625000 0.3515625000 0.7031250000 1.0
110
+ 0.3437500000 0.3437500000 0.6875000000 1.0
111
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1
+ &CONTROL
2
+ 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 = 'Si2'
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+ ! pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBE_efficiency/'
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+ pseudo_dir = 'pseudo/'
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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
15
+ degauss = 0.01
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+ ecutrho = 240
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+ occupations = 'smearing'
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+ smearing = 'cold'
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+ /
27
+ &ELECTRONS
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+ electron_maxstep = 80
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+ mixing_beta = 0.4
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+ startingpot = 'file'
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+ /
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+ 0.88888889 0.55555556 0.33333333 1.371742e-03
744
+ 0.88888889 0.55555556 0.44444444 1.371742e-03
745
+ 0.88888889 0.55555556 0.55555556 1.371742e-03
746
+ 0.88888889 0.55555556 0.66666667 1.371742e-03
747
+ 0.88888889 0.55555556 0.77777778 1.371742e-03
748
+ 0.88888889 0.55555556 0.88888889 1.371742e-03
749
+ 0.88888889 0.66666667 0.00000000 1.371742e-03
750
+ 0.88888889 0.66666667 0.11111111 1.371742e-03
751
+ 0.88888889 0.66666667 0.22222222 1.371742e-03
752
+ 0.88888889 0.66666667 0.33333333 1.371742e-03
753
+ 0.88888889 0.66666667 0.44444444 1.371742e-03
754
+ 0.88888889 0.66666667 0.55555556 1.371742e-03
755
+ 0.88888889 0.66666667 0.66666667 1.371742e-03
756
+ 0.88888889 0.66666667 0.77777778 1.371742e-03
757
+ 0.88888889 0.66666667 0.88888889 1.371742e-03
758
+ 0.88888889 0.77777778 0.00000000 1.371742e-03
759
+ 0.88888889 0.77777778 0.11111111 1.371742e-03
760
+ 0.88888889 0.77777778 0.22222222 1.371742e-03
761
+ 0.88888889 0.77777778 0.33333333 1.371742e-03
762
+ 0.88888889 0.77777778 0.44444444 1.371742e-03
763
+ 0.88888889 0.77777778 0.55555556 1.371742e-03
764
+ 0.88888889 0.77777778 0.66666667 1.371742e-03
765
+ 0.88888889 0.77777778 0.77777778 1.371742e-03
766
+ 0.88888889 0.77777778 0.88888889 1.371742e-03
767
+ 0.88888889 0.88888889 0.00000000 1.371742e-03
768
+ 0.88888889 0.88888889 0.11111111 1.371742e-03
769
+ 0.88888889 0.88888889 0.22222222 1.371742e-03
770
+ 0.88888889 0.88888889 0.33333333 1.371742e-03
771
+ 0.88888889 0.88888889 0.44444444 1.371742e-03
772
+ 0.88888889 0.88888889 0.55555556 1.371742e-03
773
+ 0.88888889 0.88888889 0.66666667 1.371742e-03
774
+ 0.88888889 0.88888889 0.77777778 1.371742e-03
775
+ 0.88888889 0.88888889 0.88888889 1.371742e-03
datasets/Si2_3d/inputs/p2w.in ADDED
@@ -0,0 +1,10 @@
 
 
 
 
 
 
 
 
 
 
 
1
+ &inputpp
2
+ prefix = "Si2"
3
+ outdir = "out"
4
+ seedname = "Si2"
5
+ atom_proj = .true.
6
+ ! atom_proj_dir = './projectors'
7
+ ! atom_proj_ext = .true.
8
+ ! write_unk = .true.
9
+ ! wvfn_formatted = .false.
10
+ /
datasets/Si2_3d/inputs/proj.in ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ &PROJWFC
2
+ deltae = 2.0000000000d-01
3
+ ! lsym = .true.
4
+ outdir = './out'
5
+ prefix = 'Si2'
6
+ filproj = 'Si2'
7
+ /
datasets/Si2_3d/inputs/projectors/Si.dat ADDED
The diff for this file is too large to render. See raw diff
 
datasets/Si2_3d/inputs/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
+ W90X=wannier90.x
10
+ P2WX=pw2wannier90.x
11
+ PROJX=projwfc.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/Si2.xml qe_bands.xml
19
+
20
+ F='proj'
21
+ mpirun -n $NP $PROJX -nk $NK -in $F.in > $F.out
22
+
23
+ F='nscf'
24
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
25
+
26
+ F='Si2.win'
27
+ mpirun -n $NP $W90X -pp $F
28
+
29
+ F='p2w'
30
+ mpirun -n $NP $P2WX -in $F.in > $F.out
31
+
32
+ F='Si2.win'
33
+ mpirun -n $NP $W90X $F
datasets/Si2_3d/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 = 'Si2'
8
+ ! pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBE_efficiency/'
9
+ pseudo_dir = 'pseudo/'
10
+ tprnfor = .true.
11
+ tstress = .true.
12
+ verbosity = 'high'
13
+ /
14
+ &SYSTEM
15
+ degauss = 0.01
16
+ ecutrho = 240
17
+ ecutwfc = 50
18
+ ibrav = 0
19
+ nat = 2
20
+ ntyp = 1
21
+ occupations = 'smearing'
22
+ smearing = 'cold'
23
+ /
24
+ &ELECTRONS
25
+ conv_thr = 1d-7
26
+ electron_maxstep = 80
27
+ mixing_beta = 0.4
28
+ diagonalization = 'paro'
29
+ /
30
+ ATOMIC_SPECIES
31
+ Si 28.085 Si.spd.UPF
32
+ !Si 28.085 Si.pbe-n-rrkjus_psl.1.0.0.UPF
33
+ ATOMIC_POSITIONS angstrom
34
+ Si 4.0482056439 1.3494018813 4.0482056439
35
+ Si 0.0000000000 0.0000000000 0.0000000000
36
+ CELL_PARAMETERS angstrom
37
+ 0.0000000000 2.6988037626 2.6988037626
38
+ 2.6988037626 0.0000000000 2.6988037626
39
+ 2.6988037626 2.6988037626 0.0000000000
40
+ K_POINTS automatic
41
+ 9 9 9 0 0 0
datasets/Si2_3d/outputs/Si2.nnkp ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:18e63d35004d642f62eb6e6552011563e34db9aadc7a231ba8d065f91b3bc944
3
+ size 218538
datasets/Si2_3d/outputs/Si2.pdos_atm#1(Si)_wfc#1(s) ADDED
@@ -0,0 +1,310 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # E (eV) ldos(E) pdos(E)
2
+ -6.040 0.112E-05 0.112E-05
3
+ -5.840 0.590E-02 0.590E-02
4
+ -5.640 0.391E+00 0.391E+00
5
+ -5.440 0.417E+00 0.417E+00
6
+ -5.240 0.184E+00 0.184E+00
7
+ -5.040 0.138E+00 0.138E+00
8
+ -4.840 0.108E+00 0.108E+00
9
+ -4.640 0.886E-01 0.886E-01
10
+ -4.440 0.752E-01 0.752E-01
11
+ -4.240 0.658E-01 0.658E-01
12
+ -4.040 0.592E-01 0.592E-01
13
+ -3.840 0.547E-01 0.547E-01
14
+ -3.640 0.524E-01 0.524E-01
15
+ -3.440 0.562E-01 0.562E-01
16
+ -3.240 0.111E+00 0.111E+00
17
+ -3.040 0.705E-01 0.705E-01
18
+ -2.840 0.551E-01 0.551E-01
19
+ -2.640 0.511E-01 0.511E-01
20
+ -2.440 0.487E-01 0.487E-01
21
+ -2.240 0.481E-01 0.481E-01
22
+ -2.040 0.495E-01 0.495E-01
23
+ -1.840 0.618E-01 0.618E-01
24
+ -1.640 0.698E-01 0.698E-01
25
+ -1.440 0.333E+00 0.333E+00
26
+ -1.240 0.319E+00 0.319E+00
27
+ -1.040 0.222E-01 0.222E-01
28
+ -0.840 0.589E-01 0.589E-01
29
+ -0.640 0.989E-01 0.989E-01
30
+ -0.440 0.140E+00 0.140E+00
31
+ -0.240 0.266E-01 0.266E-01
32
+ -0.040 0.287E-01 0.287E-01
33
+ 0.160 0.279E-01 0.279E-01
34
+ 0.360 0.264E-01 0.264E-01
35
+ 0.560 0.251E-01 0.251E-01
36
+ 0.760 0.240E-01 0.240E-01
37
+ 0.960 0.231E-01 0.231E-01
38
+ 1.160 0.223E-01 0.223E-01
39
+ 1.360 0.216E-01 0.216E-01
40
+ 1.560 0.211E-01 0.211E-01
41
+ 1.760 0.209E-01 0.209E-01
42
+ 1.960 0.222E-01 0.222E-01
43
+ 2.160 0.236E-01 0.236E-01
44
+ 2.360 0.249E-01 0.249E-01
45
+ 2.560 0.240E-01 0.240E-01
46
+ 2.760 0.236E-01 0.236E-01
47
+ 2.960 0.228E-01 0.228E-01
48
+ 3.160 0.224E-01 0.224E-01
49
+ 3.360 0.222E-01 0.222E-01
50
+ 3.560 0.212E-01 0.212E-01
51
+ 3.760 0.203E-01 0.203E-01
52
+ 3.960 0.189E-01 0.189E-01
53
+ 4.160 0.176E-01 0.176E-01
54
+ 4.360 0.169E-01 0.169E-01
55
+ 4.560 0.165E-01 0.165E-01
56
+ 4.760 0.158E-01 0.158E-01
57
+ 4.960 0.143E-01 0.143E-01
58
+ 5.160 0.121E-01 0.121E-01
59
+ 5.360 0.104E-01 0.104E-01
60
+ 5.560 0.915E-02 0.915E-02
61
+ 5.760 0.780E-02 0.780E-02
62
+ 5.960 0.614E-02 0.614E-02
63
+ 6.160 0.366E-02 0.366E-02
64
+ 6.360 0.725E-04 0.725E-04
65
+ 6.560 0.445E-03 0.445E-03
66
+ 6.760 0.427E-01 0.427E-01
67
+ 6.960 0.111E+00 0.111E+00
68
+ 7.160 0.514E-01 0.514E-01
69
+ 7.360 0.426E-01 0.426E-01
70
+ 7.560 0.339E-01 0.339E-01
71
+ 7.760 0.369E-01 0.369E-01
72
+ 7.960 0.169E+00 0.169E+00
73
+ 8.160 0.984E-01 0.984E-01
74
+ 8.360 0.733E-01 0.733E-01
75
+ 8.560 0.645E-01 0.645E-01
76
+ 8.760 0.605E-01 0.605E-01
77
+ 8.960 0.498E-01 0.498E-01
78
+ 9.160 0.470E-01 0.470E-01
79
+ 9.360 0.967E-01 0.967E-01
80
+ 9.560 0.210E-01 0.210E-01
81
+ 9.760 0.169E-01 0.169E-01
82
+ 9.960 0.319E-01 0.319E-01
83
+ 10.160 0.267E+00 0.267E+00
84
+ 10.360 0.139E+00 0.139E+00
85
+ 10.560 0.101E+00 0.101E+00
86
+ 10.760 0.982E-01 0.982E-01
87
+ 10.960 0.103E+00 0.103E+00
88
+ 11.160 0.381E-01 0.381E-01
89
+ 11.360 0.499E-01 0.499E-01
90
+ 11.560 0.412E-01 0.412E-01
91
+ 11.760 0.418E-01 0.418E-01
92
+ 11.960 0.737E-01 0.737E-01
93
+ 12.160 0.322E-01 0.322E-01
94
+ 12.360 0.240E-01 0.240E-01
95
+ 12.560 0.468E-01 0.468E-01
96
+ 12.760 0.363E-01 0.363E-01
97
+ 12.960 0.343E-01 0.343E-01
98
+ 13.160 0.322E-01 0.322E-01
99
+ 13.360 0.361E-01 0.361E-01
100
+ 13.560 0.366E-01 0.366E-01
101
+ 13.760 0.340E-01 0.340E-01
102
+ 13.960 0.394E-01 0.394E-01
103
+ 14.160 0.106E+00 0.106E+00
104
+ 14.360 0.472E-01 0.472E-01
105
+ 14.560 0.221E-01 0.221E-01
106
+ 14.760 0.205E-01 0.205E-01
107
+ 14.960 0.223E-01 0.223E-01
108
+ 15.160 0.256E-01 0.256E-01
109
+ 15.360 0.740E-01 0.740E-01
110
+ 15.560 0.548E-01 0.548E-01
111
+ 15.760 0.397E-01 0.397E-01
112
+ 15.960 0.368E-01 0.368E-01
113
+ 16.160 0.376E-01 0.376E-01
114
+ 16.360 0.269E-01 0.269E-01
115
+ 16.560 0.270E-01 0.270E-01
116
+ 16.760 0.290E-01 0.290E-01
117
+ 16.960 0.366E-01 0.366E-01
118
+ 17.160 0.425E-01 0.425E-01
119
+ 17.360 0.314E-01 0.314E-01
120
+ 17.560 0.396E-01 0.396E-01
121
+ 17.760 0.640E-01 0.640E-01
122
+ 17.960 0.535E-01 0.535E-01
123
+ 18.160 0.432E-01 0.432E-01
124
+ 18.360 0.411E-01 0.411E-01
125
+ 18.560 0.374E-01 0.374E-01
126
+ 18.760 0.348E-01 0.348E-01
127
+ 18.960 0.480E-01 0.480E-01
128
+ 19.160 0.604E-01 0.604E-01
129
+ 19.360 0.444E-01 0.444E-01
130
+ 19.560 0.310E-01 0.310E-01
131
+ 19.760 0.170E+00 0.170E+00
132
+ 19.960 0.847E-01 0.847E-01
133
+ 20.160 0.706E-01 0.706E-01
134
+ 20.360 0.615E-01 0.615E-01
135
+ 20.560 0.571E-01 0.571E-01
136
+ 20.760 0.440E-01 0.440E-01
137
+ 20.960 0.344E-01 0.344E-01
138
+ 21.160 0.235E-01 0.235E-01
139
+ 21.360 0.364E-01 0.364E-01
140
+ 21.560 0.300E-01 0.300E-01
141
+ 21.760 0.358E-01 0.358E-01
142
+ 21.960 0.309E-01 0.309E-01
143
+ 22.160 0.303E-01 0.303E-01
144
+ 22.360 0.163E-01 0.163E-01
145
+ 22.560 0.116E-01 0.116E-01
146
+ 22.760 0.230E-01 0.230E-01
147
+ 22.960 0.338E-01 0.338E-01
148
+ 23.160 0.419E-01 0.419E-01
149
+ 23.360 0.433E-01 0.433E-01
150
+ 23.560 0.242E-01 0.242E-01
151
+ 23.760 0.199E-01 0.199E-01
152
+ 23.960 0.278E-01 0.278E-01
153
+ 24.160 0.417E-01 0.417E-01
154
+ 24.360 0.381E-01 0.381E-01
155
+ 24.560 0.329E-01 0.329E-01
156
+ 24.760 0.578E-01 0.578E-01
157
+ 24.960 0.479E-01 0.479E-01
158
+ 25.160 0.563E-01 0.563E-01
159
+ 25.360 0.650E-01 0.650E-01
160
+ 25.560 0.351E-01 0.351E-01
161
+ 25.760 0.344E-01 0.344E-01
162
+ 25.960 0.466E-01 0.466E-01
163
+ 26.160 0.472E-01 0.472E-01
164
+ 26.360 0.410E-01 0.410E-01
165
+ 26.560 0.288E-01 0.288E-01
166
+ 26.760 0.311E-01 0.311E-01
167
+ 26.960 0.304E-01 0.304E-01
168
+ 27.160 0.349E-01 0.349E-01
169
+ 27.360 0.327E-01 0.327E-01
170
+ 27.560 0.194E-01 0.194E-01
171
+ 27.760 0.249E-01 0.249E-01
172
+ 27.960 0.317E-01 0.317E-01
173
+ 28.160 0.381E-01 0.381E-01
174
+ 28.360 0.318E-01 0.318E-01
175
+ 28.560 0.174E-01 0.174E-01
176
+ 28.760 0.166E-01 0.166E-01
177
+ 28.960 0.158E-01 0.158E-01
178
+ 29.160 0.140E-01 0.140E-01
179
+ 29.360 0.175E-01 0.175E-01
180
+ 29.560 0.203E-01 0.203E-01
181
+ 29.760 0.248E-01 0.248E-01
182
+ 29.960 0.180E-01 0.180E-01
183
+ 30.160 0.627E-02 0.627E-02
184
+ 30.360 0.862E-02 0.862E-02
185
+ 30.560 0.138E-01 0.138E-01
186
+ 30.760 0.160E-01 0.160E-01
187
+ 30.960 0.139E-01 0.139E-01
188
+ 31.160 0.121E-01 0.121E-01
189
+ 31.360 0.150E-01 0.150E-01
190
+ 31.560 0.180E-01 0.180E-01
191
+ 31.760 0.193E-01 0.193E-01
192
+ 31.960 0.305E-01 0.305E-01
193
+ 32.160 0.442E-01 0.442E-01
194
+ 32.360 0.201E-01 0.201E-01
195
+ 32.560 0.799E-02 0.799E-02
196
+ 32.760 0.160E-01 0.160E-01
197
+ 32.960 0.193E-01 0.193E-01
198
+ 33.160 0.274E-01 0.274E-01
199
+ 33.360 0.313E-01 0.313E-01
200
+ 33.560 0.446E-01 0.446E-01
201
+ 33.760 0.113E-01 0.113E-01
202
+ 33.960 0.631E-02 0.631E-02
203
+ 34.160 0.629E-02 0.629E-02
204
+ 34.360 0.733E-02 0.733E-02
205
+ 34.560 0.865E-02 0.865E-02
206
+ 34.760 0.129E-01 0.129E-01
207
+ 34.960 0.120E-01 0.120E-01
208
+ 35.160 0.128E-01 0.128E-01
209
+ 35.360 0.862E-02 0.862E-02
210
+ 35.560 0.694E-02 0.694E-02
211
+ 35.760 0.387E-02 0.387E-02
212
+ 35.960 0.889E-02 0.889E-02
213
+ 36.160 0.551E-02 0.551E-02
214
+ 36.360 0.752E-02 0.752E-02
215
+ 36.560 0.736E-02 0.736E-02
216
+ 36.760 0.797E-02 0.797E-02
217
+ 36.960 0.539E-02 0.539E-02
218
+ 37.160 0.685E-02 0.685E-02
219
+ 37.360 0.249E-02 0.249E-02
220
+ 37.560 0.214E-02 0.214E-02
221
+ 37.760 0.182E-02 0.182E-02
222
+ 37.960 0.102E-02 0.102E-02
223
+ 38.160 0.204E-02 0.204E-02
224
+ 38.360 0.886E-03 0.886E-03
225
+ 38.560 0.115E-02 0.115E-02
226
+ 38.760 0.111E-02 0.111E-02
227
+ 38.960 0.777E-03 0.777E-03
228
+ 39.160 0.107E-02 0.107E-02
229
+ 39.360 0.955E-03 0.955E-03
230
+ 39.560 0.156E-02 0.156E-02
231
+ 39.760 0.101E-02 0.101E-02
232
+ 39.960 0.646E-03 0.646E-03
233
+ 40.160 0.989E-03 0.989E-03
234
+ 40.360 0.258E-03 0.258E-03
235
+ 40.560 0.757E-03 0.757E-03
236
+ 40.760 0.303E-03 0.303E-03
237
+ 40.960 0.707E-03 0.707E-03
238
+ 41.160 0.419E-03 0.419E-03
239
+ 41.360 0.570E-03 0.570E-03
240
+ 41.560 0.507E-02 0.507E-02
241
+ 41.760 0.243E-02 0.243E-02
242
+ 41.960 0.811E-03 0.811E-03
243
+ 42.160 0.884E-03 0.884E-03
244
+ 42.360 0.825E-03 0.825E-03
245
+ 42.560 0.825E-03 0.825E-03
246
+ 42.760 0.103E-02 0.103E-02
247
+ 42.960 0.696E-03 0.696E-03
248
+ 43.160 0.592E-03 0.592E-03
249
+ 43.360 0.671E-03 0.671E-03
250
+ 43.560 0.697E-03 0.697E-03
251
+ 43.760 0.890E-03 0.890E-03
252
+ 43.960 0.103E-02 0.103E-02
253
+ 44.160 0.860E-03 0.860E-03
254
+ 44.360 0.376E-03 0.376E-03
255
+ 44.560 0.235E-03 0.235E-03
256
+ 44.760 0.373E-03 0.373E-03
257
+ 44.960 0.375E-03 0.375E-03
258
+ 45.160 0.473E-03 0.473E-03
259
+ 45.360 0.137E-02 0.137E-02
260
+ 45.560 0.578E-03 0.578E-03
261
+ 45.760 0.450E-03 0.450E-03
262
+ 45.960 0.400E-03 0.400E-03
263
+ 46.160 0.382E-03 0.382E-03
264
+ 46.360 0.348E-03 0.348E-03
265
+ 46.560 0.163E-03 0.163E-03
266
+ 46.760 0.197E-03 0.197E-03
267
+ 46.960 0.243E-03 0.243E-03
268
+ 47.160 0.199E-03 0.199E-03
269
+ 47.360 0.112E-03 0.112E-03
270
+ 47.560 0.810E-04 0.810E-04
271
+ 47.760 0.113E-03 0.113E-03
272
+ 47.960 0.982E-04 0.982E-04
273
+ 48.160 0.945E-04 0.945E-04
274
+ 48.360 0.586E-04 0.586E-04
275
+ 48.560 0.671E-04 0.671E-04
276
+ 48.760 0.595E-04 0.595E-04
277
+ 48.960 0.323E-04 0.323E-04
278
+ 49.160 0.540E-04 0.540E-04
279
+ 49.360 0.704E-04 0.704E-04
280
+ 49.560 0.266E-04 0.266E-04
281
+ 49.760 0.417E-04 0.417E-04
282
+ 49.960 0.736E-04 0.736E-04
283
+ 50.160 0.172E-03 0.172E-03
284
+ 50.360 0.708E-04 0.708E-04
285
+ 50.560 0.361E-04 0.361E-04
286
+ 50.760 0.781E-04 0.781E-04
287
+ 50.960 0.147E-03 0.147E-03
288
+ 51.160 0.109E-03 0.109E-03
289
+ 51.360 0.139E-03 0.139E-03
290
+ 51.560 0.429E-04 0.429E-04
291
+ 51.760 0.138E-03 0.138E-03
292
+ 51.960 0.132E-03 0.132E-03
293
+ 52.160 0.185E-03 0.185E-03
294
+ 52.360 0.120E-03 0.120E-03
295
+ 52.560 0.963E-04 0.963E-04
296
+ 52.760 0.122E-03 0.122E-03
297
+ 52.960 0.837E-04 0.837E-04
298
+ 53.160 0.132E-03 0.132E-03
299
+ 53.360 0.106E-03 0.106E-03
300
+ 53.560 0.484E-04 0.484E-04
301
+ 53.760 0.719E-04 0.719E-04
302
+ 53.960 0.482E-04 0.482E-04
303
+ 54.160 0.549E-04 0.549E-04
304
+ 54.360 0.265E-05 0.265E-05
305
+ 54.560 0.120E-04 0.120E-04
306
+ 54.760 0.379E-04 0.379E-04
307
+ 54.960 -0.275E-05 -0.275E-05
308
+ 55.160 -0.240E-06 -0.240E-06
309
+ 55.360 -0.656E-09 -0.656E-09
310
+ 55.560 -0.333E-13 -0.333E-13
datasets/Si2_3d/outputs/Si2.pdos_atm#1(Si)_wfc#2(p) ADDED
@@ -0,0 +1,310 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # E (eV) ldos(E) pdos(E) pdos(E) pdos(E)
2
+ -6.040 0.610E-08 0.203E-08 0.203E-08 0.203E-08
3
+ -5.840 0.512E-04 0.171E-04 0.171E-04 0.171E-04
4
+ -5.640 0.745E-02 0.248E-02 0.248E-02 0.248E-02
5
+ -5.440 0.367E-01 0.122E-01 0.122E-01 0.122E-01
6
+ -5.240 0.420E-01 0.140E-01 0.140E-01 0.140E-01
7
+ -5.040 0.414E-01 0.138E-01 0.138E-01 0.138E-01
8
+ -4.840 0.395E-01 0.132E-01 0.132E-01 0.132E-01
9
+ -4.640 0.372E-01 0.124E-01 0.124E-01 0.124E-01
10
+ -4.440 0.350E-01 0.117E-01 0.117E-01 0.117E-01
11
+ -4.240 0.330E-01 0.110E-01 0.110E-01 0.110E-01
12
+ -4.040 0.313E-01 0.104E-01 0.104E-01 0.104E-01
13
+ -3.840 0.298E-01 0.994E-02 0.994E-02 0.994E-02
14
+ -3.640 0.288E-01 0.958E-02 0.958E-02 0.958E-02
15
+ -3.440 0.292E-01 0.974E-02 0.974E-02 0.974E-02
16
+ -3.240 0.456E-01 0.152E-01 0.152E-01 0.152E-01
17
+ -3.040 0.343E-01 0.114E-01 0.114E-01 0.114E-01
18
+ -2.840 0.309E-01 0.103E-01 0.103E-01 0.103E-01
19
+ -2.640 0.308E-01 0.103E-01 0.103E-01 0.103E-01
20
+ -2.440 0.312E-01 0.104E-01 0.104E-01 0.104E-01
21
+ -2.240 0.324E-01 0.108E-01 0.108E-01 0.108E-01
22
+ -2.040 0.350E-01 0.117E-01 0.117E-01 0.117E-01
23
+ -1.840 0.453E-01 0.151E-01 0.151E-01 0.151E-01
24
+ -1.640 0.548E-01 0.183E-01 0.183E-01 0.183E-01
25
+ -1.440 0.288E+00 0.961E-01 0.961E-01 0.961E-01
26
+ -1.240 0.282E+00 0.940E-01 0.940E-01 0.940E-01
27
+ -1.040 0.250E-01 0.832E-02 0.832E-02 0.832E-02
28
+ -0.840 0.633E-01 0.211E-01 0.211E-01 0.211E-01
29
+ -0.640 0.228E+00 0.759E-01 0.759E-01 0.759E-01
30
+ -0.440 0.315E+00 0.105E+00 0.105E+00 0.105E+00
31
+ -0.240 0.413E-01 0.138E-01 0.138E-01 0.138E-01
32
+ -0.040 0.499E-01 0.166E-01 0.166E-01 0.166E-01
33
+ 0.160 0.489E-01 0.163E-01 0.163E-01 0.163E-01
34
+ 0.360 0.467E-01 0.156E-01 0.156E-01 0.156E-01
35
+ 0.560 0.448E-01 0.149E-01 0.149E-01 0.149E-01
36
+ 0.760 0.432E-01 0.144E-01 0.144E-01 0.144E-01
37
+ 0.960 0.420E-01 0.140E-01 0.140E-01 0.140E-01
38
+ 1.160 0.410E-01 0.137E-01 0.137E-01 0.137E-01
39
+ 1.360 0.403E-01 0.134E-01 0.134E-01 0.134E-01
40
+ 1.560 0.401E-01 0.134E-01 0.134E-01 0.134E-01
41
+ 1.760 0.554E-01 0.185E-01 0.185E-01 0.185E-01
42
+ 1.960 0.240E+00 0.799E-01 0.799E-01 0.799E-01
43
+ 2.160 0.228E+00 0.760E-01 0.760E-01 0.760E-01
44
+ 2.360 0.272E+00 0.908E-01 0.908E-01 0.908E-01
45
+ 2.560 0.414E+00 0.138E+00 0.138E+00 0.138E+00
46
+ 2.760 0.281E+00 0.937E-01 0.937E-01 0.937E-01
47
+ 2.960 0.267E+00 0.890E-01 0.890E-01 0.890E-01
48
+ 3.160 0.277E+00 0.925E-01 0.925E-01 0.925E-01
49
+ 3.360 0.396E+00 0.132E+00 0.132E+00 0.132E+00
50
+ 3.560 0.976E+00 0.325E+00 0.325E+00 0.325E+00
51
+ 3.760 0.419E+00 0.140E+00 0.140E+00 0.140E+00
52
+ 3.960 0.380E+00 0.127E+00 0.127E+00 0.127E+00
53
+ 4.160 0.317E+00 0.106E+00 0.106E+00 0.106E+00
54
+ 4.360 0.300E+00 0.999E-01 0.999E-01 0.999E-01
55
+ 4.560 0.293E+00 0.978E-01 0.978E-01 0.978E-01
56
+ 4.760 0.298E+00 0.994E-01 0.994E-01 0.994E-01
57
+ 4.960 0.338E+00 0.113E+00 0.113E+00 0.113E+00
58
+ 5.160 0.752E+00 0.251E+00 0.251E+00 0.251E+00
59
+ 5.360 0.504E+00 0.168E+00 0.168E+00 0.168E+00
60
+ 5.560 0.399E+00 0.133E+00 0.133E+00 0.133E+00
61
+ 5.760 0.396E+00 0.132E+00 0.132E+00 0.132E+00
62
+ 5.960 0.439E+00 0.146E+00 0.146E+00 0.146E+00
63
+ 6.160 0.681E+00 0.227E+00 0.227E+00 0.227E+00
64
+ 6.360 0.420E+00 0.140E+00 0.140E+00 0.140E+00
65
+ 6.560 -0.604E-01 -0.201E-01 -0.201E-01 -0.201E-01
66
+ 6.760 0.293E-01 0.978E-02 0.978E-02 0.978E-02
67
+ 6.960 0.814E-01 0.271E-01 0.271E-01 0.271E-01
68
+ 7.160 0.518E-01 0.173E-01 0.173E-01 0.173E-01
69
+ 7.360 0.518E-01 0.173E-01 0.173E-01 0.173E-01
70
+ 7.560 0.505E-01 0.168E-01 0.168E-01 0.168E-01
71
+ 7.760 0.527E-01 0.176E-01 0.176E-01 0.176E-01
72
+ 7.960 0.742E-01 0.247E-01 0.247E-01 0.247E-01
73
+ 8.160 0.777E-01 0.259E-01 0.259E-01 0.259E-01
74
+ 8.360 0.835E-01 0.278E-01 0.278E-01 0.278E-01
75
+ 8.560 0.102E+00 0.341E-01 0.341E-01 0.341E-01
76
+ 8.760 0.319E+00 0.106E+00 0.106E+00 0.106E+00
77
+ 8.960 0.640E+00 0.213E+00 0.213E+00 0.213E+00
78
+ 9.160 0.304E+00 0.101E+00 0.101E+00 0.101E+00
79
+ 9.360 0.457E+00 0.152E+00 0.152E+00 0.152E+00
80
+ 9.560 0.463E+00 0.154E+00 0.154E+00 0.154E+00
81
+ 9.760 0.331E+00 0.110E+00 0.110E+00 0.110E+00
82
+ 9.960 0.111E+00 0.368E-01 0.368E-01 0.368E-01
83
+ 10.160 0.132E+00 0.439E-01 0.439E-01 0.439E-01
84
+ 10.360 0.156E+00 0.519E-01 0.519E-01 0.519E-01
85
+ 10.560 0.920E-01 0.307E-01 0.307E-01 0.307E-01
86
+ 10.760 0.825E-01 0.275E-01 0.275E-01 0.275E-01
87
+ 10.960 0.952E-01 0.317E-01 0.317E-01 0.317E-01
88
+ 11.160 0.982E-01 0.327E-01 0.327E-01 0.327E-01
89
+ 11.360 0.141E+00 0.471E-01 0.471E-01 0.471E-01
90
+ 11.560 0.115E+00 0.384E-01 0.384E-01 0.384E-01
91
+ 11.760 0.114E+00 0.379E-01 0.379E-01 0.379E-01
92
+ 11.960 0.164E+00 0.547E-01 0.547E-01 0.547E-01
93
+ 12.160 0.127E+00 0.424E-01 0.424E-01 0.424E-01
94
+ 12.360 0.102E+00 0.341E-01 0.341E-01 0.341E-01
95
+ 12.560 0.100E+00 0.334E-01 0.334E-01 0.334E-01
96
+ 12.760 0.853E-01 0.284E-01 0.284E-01 0.284E-01
97
+ 12.960 0.122E+00 0.407E-01 0.407E-01 0.407E-01
98
+ 13.160 0.125E+00 0.416E-01 0.416E-01 0.416E-01
99
+ 13.360 0.155E+00 0.515E-01 0.515E-01 0.515E-01
100
+ 13.560 0.144E+00 0.481E-01 0.481E-01 0.481E-01
101
+ 13.760 0.152E+00 0.506E-01 0.506E-01 0.506E-01
102
+ 13.960 0.144E+00 0.480E-01 0.480E-01 0.480E-01
103
+ 14.160 0.260E+00 0.866E-01 0.866E-01 0.866E-01
104
+ 14.360 0.212E+00 0.705E-01 0.705E-01 0.705E-01
105
+ 14.560 0.116E+00 0.387E-01 0.387E-01 0.387E-01
106
+ 14.760 0.100E+00 0.334E-01 0.334E-01 0.334E-01
107
+ 14.960 0.102E+00 0.341E-01 0.341E-01 0.341E-01
108
+ 15.160 0.985E-01 0.328E-01 0.328E-01 0.328E-01
109
+ 15.360 0.981E-01 0.327E-01 0.327E-01 0.327E-01
110
+ 15.560 0.117E+00 0.389E-01 0.389E-01 0.389E-01
111
+ 15.760 0.111E+00 0.370E-01 0.370E-01 0.370E-01
112
+ 15.960 0.123E+00 0.411E-01 0.411E-01 0.411E-01
113
+ 16.160 0.132E+00 0.441E-01 0.441E-01 0.441E-01
114
+ 16.360 0.163E+00 0.543E-01 0.543E-01 0.543E-01
115
+ 16.560 0.446E+00 0.149E+00 0.149E+00 0.149E+00
116
+ 16.760 0.115E+00 0.383E-01 0.383E-01 0.383E-01
117
+ 16.960 0.892E-01 0.297E-01 0.297E-01 0.297E-01
118
+ 17.160 0.134E+00 0.447E-01 0.447E-01 0.447E-01
119
+ 17.360 0.926E-01 0.309E-01 0.309E-01 0.309E-01
120
+ 17.560 0.360E+00 0.120E+00 0.120E+00 0.120E+00
121
+ 17.760 0.268E+00 0.894E-01 0.894E-01 0.894E-01
122
+ 17.960 0.170E+00 0.567E-01 0.567E-01 0.567E-01
123
+ 18.160 0.138E+00 0.460E-01 0.460E-01 0.460E-01
124
+ 18.360 0.121E+00 0.403E-01 0.403E-01 0.403E-01
125
+ 18.560 0.118E+00 0.392E-01 0.392E-01 0.392E-01
126
+ 18.760 0.120E+00 0.400E-01 0.400E-01 0.400E-01
127
+ 18.960 0.144E+00 0.479E-01 0.479E-01 0.479E-01
128
+ 19.160 0.195E+00 0.650E-01 0.650E-01 0.650E-01
129
+ 19.360 0.181E+00 0.602E-01 0.602E-01 0.602E-01
130
+ 19.560 0.103E+00 0.343E-01 0.343E-01 0.343E-01
131
+ 19.760 0.292E+00 0.973E-01 0.973E-01 0.973E-01
132
+ 19.960 0.174E+00 0.580E-01 0.580E-01 0.580E-01
133
+ 20.160 0.163E+00 0.544E-01 0.544E-01 0.544E-01
134
+ 20.360 0.180E+00 0.601E-01 0.601E-01 0.601E-01
135
+ 20.560 0.147E+00 0.490E-01 0.490E-01 0.490E-01
136
+ 20.760 0.134E+00 0.445E-01 0.445E-01 0.445E-01
137
+ 20.960 0.123E+00 0.409E-01 0.409E-01 0.409E-01
138
+ 21.160 0.764E-01 0.255E-01 0.255E-01 0.255E-01
139
+ 21.360 0.110E+00 0.365E-01 0.365E-01 0.365E-01
140
+ 21.560 0.641E-01 0.214E-01 0.214E-01 0.214E-01
141
+ 21.760 0.891E-01 0.297E-01 0.297E-01 0.297E-01
142
+ 21.960 0.837E-01 0.279E-01 0.279E-01 0.279E-01
143
+ 22.160 0.106E+00 0.354E-01 0.354E-01 0.354E-01
144
+ 22.360 0.113E+00 0.377E-01 0.377E-01 0.377E-01
145
+ 22.560 0.760E-01 0.253E-01 0.253E-01 0.253E-01
146
+ 22.760 0.109E+00 0.362E-01 0.362E-01 0.362E-01
147
+ 22.960 0.133E+00 0.442E-01 0.442E-01 0.442E-01
148
+ 23.160 0.116E+00 0.386E-01 0.386E-01 0.386E-01
149
+ 23.360 0.103E+00 0.343E-01 0.343E-01 0.343E-01
150
+ 23.560 0.104E+00 0.347E-01 0.347E-01 0.347E-01
151
+ 23.760 0.115E+00 0.382E-01 0.382E-01 0.382E-01
152
+ 23.960 0.117E+00 0.389E-01 0.389E-01 0.389E-01
153
+ 24.160 0.106E+00 0.353E-01 0.353E-01 0.353E-01
154
+ 24.360 0.115E+00 0.384E-01 0.384E-01 0.384E-01
155
+ 24.560 0.996E-01 0.332E-01 0.332E-01 0.332E-01
156
+ 24.760 0.949E-01 0.316E-01 0.316E-01 0.316E-01
157
+ 24.960 0.126E+00 0.421E-01 0.421E-01 0.421E-01
158
+ 25.160 0.102E+00 0.341E-01 0.341E-01 0.341E-01
159
+ 25.360 0.896E-01 0.299E-01 0.299E-01 0.299E-01
160
+ 25.560 0.653E-01 0.218E-01 0.218E-01 0.218E-01
161
+ 25.760 0.558E-01 0.186E-01 0.186E-01 0.186E-01
162
+ 25.960 0.608E-01 0.203E-01 0.203E-01 0.203E-01
163
+ 26.160 0.691E-01 0.230E-01 0.230E-01 0.230E-01
164
+ 26.360 0.651E-01 0.217E-01 0.217E-01 0.217E-01
165
+ 26.560 0.743E-01 0.248E-01 0.248E-01 0.248E-01
166
+ 26.760 0.138E+00 0.459E-01 0.459E-01 0.459E-01
167
+ 26.960 0.106E+00 0.355E-01 0.355E-01 0.355E-01
168
+ 27.160 0.996E-01 0.332E-01 0.332E-01 0.332E-01
169
+ 27.360 0.107E+00 0.358E-01 0.358E-01 0.358E-01
170
+ 27.560 0.103E+00 0.343E-01 0.343E-01 0.343E-01
171
+ 27.760 0.999E-01 0.333E-01 0.333E-01 0.333E-01
172
+ 27.960 0.108E+00 0.361E-01 0.361E-01 0.361E-01
173
+ 28.160 0.987E-01 0.329E-01 0.329E-01 0.329E-01
174
+ 28.360 0.878E-01 0.293E-01 0.293E-01 0.293E-01
175
+ 28.560 0.837E-01 0.279E-01 0.279E-01 0.279E-01
176
+ 28.760 0.719E-01 0.240E-01 0.240E-01 0.240E-01
177
+ 28.960 0.467E-01 0.156E-01 0.156E-01 0.156E-01
178
+ 29.160 0.504E-01 0.168E-01 0.168E-01 0.168E-01
179
+ 29.360 0.614E-01 0.205E-01 0.205E-01 0.205E-01
180
+ 29.560 0.625E-01 0.208E-01 0.208E-01 0.208E-01
181
+ 29.760 0.316E-01 0.105E-01 0.105E-01 0.105E-01
182
+ 29.960 0.324E-01 0.108E-01 0.108E-01 0.108E-01
183
+ 30.160 0.302E-01 0.101E-01 0.101E-01 0.101E-01
184
+ 30.360 0.471E-01 0.157E-01 0.157E-01 0.157E-01
185
+ 30.560 0.457E-01 0.152E-01 0.152E-01 0.152E-01
186
+ 30.760 0.728E-02 0.243E-02 0.243E-02 0.243E-02
187
+ 30.960 0.117E-01 0.389E-02 0.389E-02 0.389E-02
188
+ 31.160 0.139E-01 0.462E-02 0.462E-02 0.462E-02
189
+ 31.360 0.127E-01 0.423E-02 0.423E-02 0.423E-02
190
+ 31.560 0.142E-01 0.473E-02 0.473E-02 0.473E-02
191
+ 31.760 0.185E-01 0.615E-02 0.615E-02 0.615E-02
192
+ 31.960 0.281E-01 0.937E-02 0.937E-02 0.937E-02
193
+ 32.160 0.297E-01 0.990E-02 0.990E-02 0.990E-02
194
+ 32.360 0.192E-01 0.641E-02 0.641E-02 0.641E-02
195
+ 32.560 0.867E-01 0.289E-01 0.289E-01 0.289E-01
196
+ 32.760 0.320E+00 0.107E+00 0.107E+00 0.107E+00
197
+ 32.960 0.182E+00 0.605E-01 0.605E-01 0.605E-01
198
+ 33.160 0.192E+00 0.640E-01 0.640E-01 0.640E-01
199
+ 33.360 0.203E+00 0.677E-01 0.677E-01 0.677E-01
200
+ 33.560 0.214E+00 0.714E-01 0.714E-01 0.714E-01
201
+ 33.760 0.231E+00 0.770E-01 0.770E-01 0.770E-01
202
+ 33.960 0.380E-01 0.127E-01 0.127E-01 0.127E-01
203
+ 34.160 0.654E-01 0.218E-01 0.218E-01 0.218E-01
204
+ 34.360 0.997E-01 0.332E-01 0.332E-01 0.332E-01
205
+ 34.560 0.117E+00 0.389E-01 0.389E-01 0.389E-01
206
+ 34.760 0.588E-01 0.196E-01 0.196E-01 0.196E-01
207
+ 34.960 0.400E-01 0.133E-01 0.133E-01 0.133E-01
208
+ 35.160 0.128E-01 0.426E-02 0.426E-02 0.426E-02
209
+ 35.360 0.114E-01 0.380E-02 0.380E-02 0.380E-02
210
+ 35.560 0.144E-01 0.481E-02 0.481E-02 0.481E-02
211
+ 35.760 0.206E-01 0.688E-02 0.688E-02 0.688E-02
212
+ 35.960 0.255E-01 0.850E-02 0.850E-02 0.850E-02
213
+ 36.160 0.348E-01 0.116E-01 0.116E-01 0.116E-01
214
+ 36.360 0.695E-01 0.232E-01 0.232E-01 0.232E-01
215
+ 36.560 0.115E+00 0.383E-01 0.383E-01 0.383E-01
216
+ 36.760 0.278E-01 0.926E-02 0.926E-02 0.926E-02
217
+ 36.960 0.196E-01 0.654E-02 0.654E-02 0.654E-02
218
+ 37.160 0.125E-01 0.416E-02 0.416E-02 0.416E-02
219
+ 37.360 0.172E-01 0.574E-02 0.574E-02 0.574E-02
220
+ 37.560 0.151E-01 0.505E-02 0.505E-02 0.505E-02
221
+ 37.760 0.351E-02 0.117E-02 0.117E-02 0.117E-02
222
+ 37.960 0.568E-02 0.189E-02 0.189E-02 0.189E-02
223
+ 38.160 0.734E-02 0.245E-02 0.245E-02 0.245E-02
224
+ 38.360 0.469E-02 0.156E-02 0.156E-02 0.156E-02
225
+ 38.560 0.790E-02 0.263E-02 0.263E-02 0.263E-02
226
+ 38.760 0.685E-02 0.228E-02 0.228E-02 0.228E-02
227
+ 38.960 0.932E-02 0.311E-02 0.311E-02 0.311E-02
228
+ 39.160 0.519E-02 0.173E-02 0.173E-02 0.173E-02
229
+ 39.360 0.616E-02 0.205E-02 0.205E-02 0.205E-02
230
+ 39.560 0.554E-02 0.185E-02 0.185E-02 0.185E-02
231
+ 39.760 0.931E-02 0.310E-02 0.310E-02 0.310E-02
232
+ 39.960 0.855E-02 0.285E-02 0.285E-02 0.285E-02
233
+ 40.160 0.797E-02 0.266E-02 0.266E-02 0.266E-02
234
+ 40.360 0.545E-02 0.182E-02 0.182E-02 0.182E-02
235
+ 40.560 0.864E-02 0.288E-02 0.288E-02 0.288E-02
236
+ 40.760 0.481E-02 0.160E-02 0.160E-02 0.160E-02
237
+ 40.960 0.422E-02 0.141E-02 0.141E-02 0.141E-02
238
+ 41.160 0.444E-02 0.148E-02 0.148E-02 0.148E-02
239
+ 41.360 0.389E-02 0.130E-02 0.130E-02 0.130E-02
240
+ 41.560 0.689E-02 0.230E-02 0.230E-02 0.230E-02
241
+ 41.760 0.435E-02 0.145E-02 0.145E-02 0.145E-02
242
+ 41.960 0.405E-02 0.135E-02 0.135E-02 0.135E-02
243
+ 42.160 0.673E-02 0.224E-02 0.224E-02 0.224E-02
244
+ 42.360 0.403E-02 0.134E-02 0.134E-02 0.134E-02
245
+ 42.560 0.542E-02 0.181E-02 0.181E-02 0.181E-02
246
+ 42.760 0.529E-02 0.176E-02 0.176E-02 0.176E-02
247
+ 42.960 0.520E-02 0.173E-02 0.173E-02 0.173E-02
248
+ 43.160 0.491E-02 0.164E-02 0.164E-02 0.164E-02
249
+ 43.360 0.793E-02 0.264E-02 0.264E-02 0.264E-02
250
+ 43.560 0.853E-02 0.284E-02 0.284E-02 0.284E-02
251
+ 43.760 0.405E-02 0.135E-02 0.135E-02 0.135E-02
252
+ 43.960 0.353E-02 0.118E-02 0.118E-02 0.118E-02
253
+ 44.160 0.211E-02 0.705E-03 0.705E-03 0.705E-03
254
+ 44.360 0.147E-02 0.490E-03 0.490E-03 0.490E-03
255
+ 44.560 0.176E-02 0.586E-03 0.586E-03 0.586E-03
256
+ 44.760 0.203E-02 0.676E-03 0.676E-03 0.676E-03
257
+ 44.960 0.187E-02 0.622E-03 0.622E-03 0.622E-03
258
+ 45.160 0.292E-02 0.973E-03 0.973E-03 0.973E-03
259
+ 45.360 0.243E-02 0.811E-03 0.811E-03 0.811E-03
260
+ 45.560 0.426E-02 0.142E-02 0.142E-02 0.142E-02
261
+ 45.760 0.424E-02 0.141E-02 0.141E-02 0.141E-02
262
+ 45.960 0.145E-02 0.483E-03 0.483E-03 0.483E-03
263
+ 46.160 0.149E-02 0.495E-03 0.495E-03 0.495E-03
264
+ 46.360 0.157E-02 0.524E-03 0.524E-03 0.524E-03
265
+ 46.560 0.122E-02 0.407E-03 0.407E-03 0.407E-03
266
+ 46.760 0.907E-03 0.302E-03 0.302E-03 0.302E-03
267
+ 46.960 0.125E-02 0.417E-03 0.417E-03 0.417E-03
268
+ 47.160 0.117E-02 0.391E-03 0.391E-03 0.391E-03
269
+ 47.360 0.164E-02 0.546E-03 0.546E-03 0.546E-03
270
+ 47.560 0.481E-03 0.160E-03 0.160E-03 0.160E-03
271
+ 47.760 0.360E-03 0.120E-03 0.120E-03 0.120E-03
272
+ 47.960 0.647E-03 0.216E-03 0.216E-03 0.216E-03
273
+ 48.160 0.413E-03 0.138E-03 0.138E-03 0.138E-03
274
+ 48.360 0.479E-03 0.160E-03 0.160E-03 0.160E-03
275
+ 48.560 0.804E-03 0.268E-03 0.268E-03 0.268E-03
276
+ 48.760 0.146E-02 0.486E-03 0.486E-03 0.486E-03
277
+ 48.960 0.360E-03 0.120E-03 0.120E-03 0.120E-03
278
+ 49.160 0.484E-03 0.161E-03 0.161E-03 0.161E-03
279
+ 49.360 0.481E-03 0.160E-03 0.160E-03 0.160E-03
280
+ 49.560 0.617E-03 0.206E-03 0.206E-03 0.206E-03
281
+ 49.760 0.513E-03 0.171E-03 0.171E-03 0.171E-03
282
+ 49.960 0.579E-03 0.193E-03 0.193E-03 0.193E-03
283
+ 50.160 0.620E-03 0.207E-03 0.207E-03 0.207E-03
284
+ 50.360 0.356E-03 0.119E-03 0.119E-03 0.119E-03
285
+ 50.560 0.369E-03 0.123E-03 0.123E-03 0.123E-03
286
+ 50.760 0.585E-03 0.195E-03 0.195E-03 0.195E-03
287
+ 50.960 0.782E-03 0.261E-03 0.261E-03 0.261E-03
288
+ 51.160 0.125E-02 0.418E-03 0.418E-03 0.418E-03
289
+ 51.360 0.288E-03 0.960E-04 0.960E-04 0.960E-04
290
+ 51.560 0.262E-03 0.875E-04 0.875E-04 0.875E-04
291
+ 51.760 0.290E-03 0.966E-04 0.966E-04 0.966E-04
292
+ 51.960 0.429E-03 0.143E-03 0.143E-03 0.143E-03
293
+ 52.160 0.415E-03 0.138E-03 0.138E-03 0.138E-03
294
+ 52.360 0.194E-03 0.646E-04 0.646E-04 0.646E-04
295
+ 52.560 0.157E-03 0.523E-04 0.523E-04 0.523E-04
296
+ 52.760 0.172E-03 0.572E-04 0.572E-04 0.572E-04
297
+ 52.960 0.112E-03 0.373E-04 0.373E-04 0.373E-04
298
+ 53.160 0.140E-03 0.466E-04 0.466E-04 0.466E-04
299
+ 53.360 0.114E-03 0.380E-04 0.380E-04 0.380E-04
300
+ 53.560 0.436E-04 0.145E-04 0.145E-04 0.145E-04
301
+ 53.760 0.119E-03 0.398E-04 0.398E-04 0.398E-04
302
+ 53.960 0.702E-04 0.234E-04 0.234E-04 0.234E-04
303
+ 54.160 0.714E-04 0.238E-04 0.238E-04 0.238E-04
304
+ 54.360 0.503E-04 0.168E-04 0.168E-04 0.168E-04
305
+ 54.560 0.270E-04 0.899E-05 0.899E-05 0.899E-05
306
+ 54.760 0.699E-04 0.233E-04 0.233E-04 0.233E-04
307
+ 54.960 0.384E-04 0.128E-04 0.128E-04 0.128E-04
308
+ 55.160 0.229E-04 0.762E-05 0.762E-05 0.762E-05
309
+ 55.360 -0.346E-05 -0.115E-05 -0.115E-05 -0.115E-05
310
+ 55.560 -0.151E-07 -0.505E-08 -0.505E-08 -0.505E-08
datasets/Si2_3d/outputs/Si2.pdos_atm#1(Si)_wfc#3(d) ADDED
@@ -0,0 +1,310 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # E (eV) ldos(E) pdos(E) pdos(E) pdos(E) pdos(E) pdos(E)
2
+ -6.040 0.412E-09 0.395E-10 0.111E-09 0.111E-09 0.395E-10 0.111E-09
3
+ -5.840 0.432E-05 0.501E-06 0.110E-05 0.110E-05 0.501E-06 0.110E-05
4
+ -5.640 0.942E-03 0.135E-03 0.224E-03 0.224E-03 0.135E-03 0.224E-03
5
+ -5.440 0.944E-02 0.158E-02 0.209E-02 0.209E-02 0.158E-02 0.209E-02
6
+ -5.240 0.206E-01 0.359E-02 0.448E-02 0.448E-02 0.359E-02 0.448E-02
7
+ -5.040 0.291E-01 0.499E-02 0.638E-02 0.638E-02 0.499E-02 0.638E-02
8
+ -4.840 0.352E-01 0.588E-02 0.782E-02 0.782E-02 0.588E-02 0.782E-02
9
+ -4.640 0.396E-01 0.638E-02 0.893E-02 0.893E-02 0.638E-02 0.893E-02
10
+ -4.440 0.428E-01 0.663E-02 0.983E-02 0.983E-02 0.663E-02 0.983E-02
11
+ -4.240 0.453E-01 0.668E-02 0.106E-01 0.106E-01 0.668E-02 0.106E-01
12
+ -4.040 0.475E-01 0.660E-02 0.114E-01 0.114E-01 0.660E-02 0.114E-01
13
+ -3.840 0.500E-01 0.643E-02 0.124E-01 0.124E-01 0.643E-02 0.124E-01
14
+ -3.640 0.540E-01 0.620E-02 0.139E-01 0.139E-01 0.620E-02 0.139E-01
15
+ -3.440 0.664E-01 0.591E-02 0.182E-01 0.182E-01 0.591E-02 0.182E-01
16
+ -3.240 0.160E+00 0.567E-02 0.496E-01 0.496E-01 0.567E-02 0.496E-01
17
+ -3.040 0.933E-01 0.556E-02 0.274E-01 0.274E-01 0.556E-02 0.274E-01
18
+ -2.840 0.677E-01 0.532E-02 0.190E-01 0.190E-01 0.532E-02 0.190E-01
19
+ -2.640 0.606E-01 0.503E-02 0.169E-01 0.169E-01 0.503E-02 0.169E-01
20
+ -2.440 0.559E-01 0.472E-02 0.155E-01 0.155E-01 0.472E-02 0.155E-01
21
+ -2.240 0.534E-01 0.451E-02 0.148E-01 0.148E-01 0.451E-02 0.148E-01
22
+ -2.040 0.530E-01 0.448E-02 0.147E-01 0.147E-01 0.448E-02 0.147E-01
23
+ -1.840 0.636E-01 0.522E-02 0.177E-01 0.177E-01 0.522E-02 0.177E-01
24
+ -1.640 0.679E-01 0.909E-02 0.166E-01 0.166E-01 0.909E-02 0.166E-01
25
+ -1.440 0.306E+00 0.800E-01 0.488E-01 0.488E-01 0.800E-01 0.488E-01
26
+ -1.240 0.292E+00 0.429E-01 0.687E-01 0.687E-01 0.429E-01 0.687E-01
27
+ -1.040 0.186E-01 0.473E-02 0.306E-02 0.306E-02 0.473E-02 0.306E-02
28
+ -0.840 0.503E-01 0.858E-02 0.110E-01 0.110E-01 0.858E-02 0.110E-01
29
+ -0.640 0.548E-01 0.833E-02 0.127E-01 0.127E-01 0.833E-02 0.127E-01
30
+ -0.440 0.920E-01 0.168E-01 0.195E-01 0.195E-01 0.168E-01 0.195E-01
31
+ -0.240 0.197E-01 0.287E-02 0.467E-02 0.467E-02 0.287E-02 0.467E-02
32
+ -0.040 0.204E-01 0.263E-02 0.503E-02 0.503E-02 0.263E-02 0.503E-02
33
+ 0.160 0.199E-01 0.231E-02 0.508E-02 0.508E-02 0.231E-02 0.508E-02
34
+ 0.360 0.188E-01 0.193E-02 0.498E-02 0.498E-02 0.193E-02 0.498E-02
35
+ 0.560 0.179E-01 0.163E-02 0.487E-02 0.487E-02 0.163E-02 0.487E-02
36
+ 0.760 0.170E-01 0.138E-02 0.476E-02 0.476E-02 0.138E-02 0.476E-02
37
+ 0.960 0.163E-01 0.117E-02 0.467E-02 0.467E-02 0.117E-02 0.467E-02
38
+ 1.160 0.157E-01 0.100E-02 0.458E-02 0.458E-02 0.100E-02 0.458E-02
39
+ 1.360 0.153E-01 0.861E-03 0.452E-02 0.452E-02 0.861E-03 0.452E-02
40
+ 1.560 0.150E-01 0.747E-03 0.450E-02 0.450E-02 0.747E-03 0.450E-02
41
+ 1.760 0.203E-01 0.302E-02 0.476E-02 0.476E-02 0.302E-02 0.476E-02
42
+ 1.960 0.863E-01 0.311E-01 0.804E-02 0.804E-02 0.311E-01 0.804E-02
43
+ 2.160 0.797E-01 0.264E-01 0.900E-02 0.900E-02 0.264E-01 0.900E-02
44
+ 2.360 0.934E-01 0.311E-01 0.104E-01 0.104E-01 0.311E-01 0.104E-01
45
+ 2.560 0.136E+00 0.487E-01 0.130E-01 0.130E-01 0.487E-01 0.130E-01
46
+ 2.760 0.811E-01 0.238E-01 0.111E-01 0.111E-01 0.238E-01 0.111E-01
47
+ 2.960 0.676E-01 0.177E-01 0.107E-01 0.107E-01 0.177E-01 0.107E-01
48
+ 3.160 0.583E-01 0.133E-01 0.106E-01 0.106E-01 0.133E-01 0.106E-01
49
+ 3.360 0.519E-01 0.957E-02 0.109E-01 0.109E-01 0.957E-02 0.109E-01
50
+ 3.560 0.559E-01 0.619E-02 0.145E-01 0.145E-01 0.619E-02 0.145E-01
51
+ 3.760 0.544E-01 0.626E-02 0.140E-01 0.140E-01 0.626E-02 0.140E-01
52
+ 3.960 0.577E-01 0.676E-02 0.147E-01 0.147E-01 0.676E-02 0.147E-01
53
+ 4.160 0.569E-01 0.604E-02 0.150E-01 0.150E-01 0.604E-02 0.150E-01
54
+ 4.360 0.594E-01 0.597E-02 0.158E-01 0.158E-01 0.597E-02 0.158E-01
55
+ 4.560 0.630E-01 0.590E-02 0.171E-01 0.171E-01 0.590E-02 0.171E-01
56
+ 4.760 0.677E-01 0.597E-02 0.186E-01 0.186E-01 0.597E-02 0.186E-01
57
+ 4.960 0.774E-01 0.686E-02 0.212E-01 0.212E-01 0.686E-02 0.212E-01
58
+ 5.160 0.150E+00 0.169E-01 0.387E-01 0.387E-01 0.169E-01 0.387E-01
59
+ 5.360 0.126E+00 0.881E-02 0.362E-01 0.362E-01 0.881E-02 0.362E-01
60
+ 5.560 0.119E+00 0.531E-02 0.362E-01 0.362E-01 0.531E-02 0.362E-01
61
+ 5.760 0.131E+00 0.416E-02 0.408E-01 0.408E-01 0.416E-02 0.408E-01
62
+ 5.960 0.158E+00 0.323E-02 0.506E-01 0.506E-01 0.323E-02 0.506E-01
63
+ 6.160 0.267E+00 0.211E-02 0.877E-01 0.877E-01 0.211E-02 0.877E-01
64
+ 6.360 0.173E+00 0.870E-04 0.576E-01 0.576E-01 0.870E-04 0.576E-01
65
+ 6.560 -0.225E-01 0.381E-03 -0.775E-02 -0.775E-02 0.381E-03 -0.775E-02
66
+ 6.760 0.193E+00 0.374E-01 0.393E-01 0.393E-01 0.374E-01 0.393E-01
67
+ 6.960 0.555E+00 0.120E+00 0.105E+00 0.105E+00 0.120E+00 0.105E+00
68
+ 7.160 0.265E+00 0.573E-01 0.502E-01 0.502E-01 0.573E-01 0.502E-01
69
+ 7.360 0.226E+00 0.489E-01 0.426E-01 0.426E-01 0.489E-01 0.426E-01
70
+ 7.560 0.187E+00 0.402E-01 0.355E-01 0.355E-01 0.402E-01 0.355E-01
71
+ 7.760 0.174E+00 0.351E-01 0.345E-01 0.345E-01 0.351E-01 0.345E-01
72
+ 7.960 0.312E+00 0.324E-01 0.824E-01 0.824E-01 0.324E-01 0.824E-01
73
+ 8.160 0.233E+00 0.295E-01 0.579E-01 0.579E-01 0.295E-01 0.579E-01
74
+ 8.360 0.202E+00 0.264E-01 0.497E-01 0.497E-01 0.264E-01 0.497E-01
75
+ 8.560 0.204E+00 0.259E-01 0.508E-01 0.508E-01 0.259E-01 0.508E-01
76
+ 8.760 0.395E+00 0.267E-01 0.114E+00 0.114E+00 0.267E-01 0.114E+00
77
+ 8.960 0.686E+00 0.262E-01 0.211E+00 0.211E+00 0.262E-01 0.211E+00
78
+ 9.160 0.421E+00 0.436E-01 0.111E+00 0.111E+00 0.436E-01 0.111E+00
79
+ 9.360 0.770E+00 0.124E+00 0.174E+00 0.174E+00 0.124E+00 0.174E+00
80
+ 9.560 0.860E+00 0.188E+00 0.161E+00 0.161E+00 0.188E+00 0.161E+00
81
+ 9.760 0.541E+00 0.959E-01 0.116E+00 0.116E+00 0.959E-01 0.116E+00
82
+ 9.960 0.201E+00 0.290E-01 0.477E-01 0.477E-01 0.290E-01 0.477E-01
83
+ 10.160 0.236E+00 0.360E-01 0.548E-01 0.548E-01 0.360E-01 0.548E-01
84
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+ 46.360 0.438E-02 0.134E-02 0.565E-03 0.565E-03 0.134E-02 0.565E-03
265
+ 46.560 0.414E-02 0.938E-03 0.755E-03 0.755E-03 0.938E-03 0.755E-03
266
+ 46.760 0.614E-02 0.166E-02 0.942E-03 0.942E-03 0.166E-02 0.942E-03
267
+ 46.960 0.455E-02 0.131E-02 0.645E-03 0.645E-03 0.131E-02 0.645E-03
268
+ 47.160 0.468E-02 0.169E-02 0.437E-03 0.437E-03 0.169E-02 0.437E-03
269
+ 47.360 0.475E-02 0.178E-02 0.401E-03 0.401E-03 0.178E-02 0.401E-03
270
+ 47.560 0.572E-02 0.243E-02 0.288E-03 0.288E-03 0.243E-02 0.288E-03
271
+ 47.760 0.874E-02 0.388E-02 0.329E-03 0.329E-03 0.388E-02 0.329E-03
272
+ 47.960 0.193E-02 0.405E-03 0.372E-03 0.372E-03 0.405E-03 0.372E-03
273
+ 48.160 0.157E-02 0.348E-03 0.292E-03 0.292E-03 0.348E-03 0.292E-03
274
+ 48.360 0.187E-02 0.501E-03 0.289E-03 0.289E-03 0.501E-03 0.289E-03
275
+ 48.560 0.251E-02 0.725E-03 0.352E-03 0.352E-03 0.725E-03 0.352E-03
276
+ 48.760 0.391E-02 0.104E-02 0.609E-03 0.609E-03 0.104E-02 0.609E-03
277
+ 48.960 0.249E-02 0.460E-03 0.521E-03 0.521E-03 0.460E-03 0.521E-03
278
+ 49.160 0.165E-02 0.303E-03 0.348E-03 0.348E-03 0.303E-03 0.348E-03
279
+ 49.360 0.127E-02 0.238E-03 0.265E-03 0.265E-03 0.238E-03 0.265E-03
280
+ 49.560 0.214E-02 0.293E-03 0.517E-03 0.517E-03 0.293E-03 0.517E-03
281
+ 49.760 0.162E-02 0.905E-04 0.480E-03 0.480E-03 0.905E-04 0.480E-03
282
+ 49.960 0.215E-02 0.188E-03 0.591E-03 0.591E-03 0.188E-03 0.591E-03
283
+ 50.160 0.288E-02 0.252E-03 0.792E-03 0.792E-03 0.252E-03 0.792E-03
284
+ 50.360 0.253E-02 0.258E-03 0.670E-03 0.670E-03 0.258E-03 0.670E-03
285
+ 50.560 0.194E-02 0.247E-03 0.481E-03 0.481E-03 0.247E-03 0.481E-03
286
+ 50.760 0.266E-02 0.343E-03 0.657E-03 0.657E-03 0.343E-03 0.657E-03
287
+ 50.960 0.373E-02 0.475E-03 0.928E-03 0.928E-03 0.475E-03 0.928E-03
288
+ 51.160 0.250E-02 0.334E-03 0.611E-03 0.611E-03 0.334E-03 0.611E-03
289
+ 51.360 0.375E-02 0.421E-03 0.969E-03 0.969E-03 0.421E-03 0.969E-03
290
+ 51.560 0.289E-02 0.324E-03 0.747E-03 0.747E-03 0.324E-03 0.747E-03
291
+ 51.760 0.266E-02 0.259E-03 0.713E-03 0.713E-03 0.259E-03 0.713E-03
292
+ 51.960 0.362E-02 0.353E-03 0.970E-03 0.970E-03 0.353E-03 0.970E-03
293
+ 52.160 0.346E-02 0.537E-03 0.796E-03 0.796E-03 0.537E-03 0.796E-03
294
+ 52.360 0.235E-02 0.422E-03 0.503E-03 0.503E-03 0.422E-03 0.503E-03
295
+ 52.560 0.159E-02 0.225E-03 0.381E-03 0.381E-03 0.225E-03 0.381E-03
296
+ 52.760 0.197E-02 0.265E-03 0.480E-03 0.480E-03 0.265E-03 0.480E-03
297
+ 52.960 0.154E-02 0.245E-03 0.349E-03 0.349E-03 0.245E-03 0.349E-03
298
+ 53.160 0.161E-02 0.273E-03 0.356E-03 0.356E-03 0.273E-03 0.356E-03
299
+ 53.360 0.139E-02 0.311E-03 0.257E-03 0.257E-03 0.311E-03 0.257E-03
300
+ 53.560 0.618E-03 0.117E-03 0.128E-03 0.128E-03 0.117E-03 0.128E-03
301
+ 53.760 0.116E-02 0.212E-03 0.245E-03 0.245E-03 0.212E-03 0.245E-03
302
+ 53.960 0.792E-03 0.190E-03 0.137E-03 0.137E-03 0.190E-03 0.137E-03
303
+ 54.160 0.663E-03 0.164E-03 0.111E-03 0.111E-03 0.164E-03 0.111E-03
304
+ 54.360 0.425E-03 0.251E-04 0.125E-03 0.125E-03 0.251E-04 0.125E-03
305
+ 54.560 0.198E-03 0.752E-04 0.159E-04 0.159E-04 0.752E-04 0.159E-04
306
+ 54.760 0.588E-03 0.657E-04 0.152E-03 0.152E-03 0.657E-04 0.152E-03
307
+ 54.960 0.229E-03 0.866E-04 0.187E-04 0.187E-04 0.866E-04 0.187E-04
308
+ 55.160 0.289E-03 0.297E-04 0.765E-04 0.765E-04 0.297E-04 0.765E-04
309
+ 55.360 -0.392E-04 -0.508E-05 -0.967E-05 -0.967E-05 -0.508E-05 -0.967E-05
310
+ 55.560 -0.173E-06 -0.220E-07 -0.428E-07 -0.428E-07 -0.220E-07 -0.428E-07
datasets/Si2_3d/outputs/Si2.pdos_atm#2(Si)_wfc#1(s) ADDED
@@ -0,0 +1,310 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # E (eV) ldos(E) pdos(E)
2
+ -6.040 0.112E-05 0.112E-05
3
+ -5.840 0.590E-02 0.590E-02
4
+ -5.640 0.391E+00 0.391E+00
5
+ -5.440 0.417E+00 0.417E+00
6
+ -5.240 0.184E+00 0.184E+00
7
+ -5.040 0.138E+00 0.138E+00
8
+ -4.840 0.108E+00 0.108E+00
9
+ -4.640 0.886E-01 0.886E-01
10
+ -4.440 0.752E-01 0.752E-01
11
+ -4.240 0.658E-01 0.658E-01
12
+ -4.040 0.592E-01 0.592E-01
13
+ -3.840 0.547E-01 0.547E-01
14
+ -3.640 0.524E-01 0.524E-01
15
+ -3.440 0.562E-01 0.562E-01
16
+ -3.240 0.111E+00 0.111E+00
17
+ -3.040 0.705E-01 0.705E-01
18
+ -2.840 0.551E-01 0.551E-01
19
+ -2.640 0.511E-01 0.511E-01
20
+ -2.440 0.487E-01 0.487E-01
21
+ -2.240 0.481E-01 0.481E-01
22
+ -2.040 0.495E-01 0.495E-01
23
+ -1.840 0.618E-01 0.618E-01
24
+ -1.640 0.698E-01 0.698E-01
25
+ -1.440 0.333E+00 0.333E+00
26
+ -1.240 0.319E+00 0.319E+00
27
+ -1.040 0.222E-01 0.222E-01
28
+ -0.840 0.589E-01 0.589E-01
29
+ -0.640 0.989E-01 0.989E-01
30
+ -0.440 0.140E+00 0.140E+00
31
+ -0.240 0.266E-01 0.266E-01
32
+ -0.040 0.287E-01 0.287E-01
33
+ 0.160 0.279E-01 0.279E-01
34
+ 0.360 0.264E-01 0.264E-01
35
+ 0.560 0.251E-01 0.251E-01
36
+ 0.760 0.240E-01 0.240E-01
37
+ 0.960 0.231E-01 0.231E-01
38
+ 1.160 0.223E-01 0.223E-01
39
+ 1.360 0.216E-01 0.216E-01
40
+ 1.560 0.211E-01 0.211E-01
41
+ 1.760 0.209E-01 0.209E-01
42
+ 1.960 0.222E-01 0.222E-01
43
+ 2.160 0.236E-01 0.236E-01
44
+ 2.360 0.249E-01 0.249E-01
45
+ 2.560 0.240E-01 0.240E-01
46
+ 2.760 0.236E-01 0.236E-01
47
+ 2.960 0.228E-01 0.228E-01
48
+ 3.160 0.224E-01 0.224E-01
49
+ 3.360 0.222E-01 0.222E-01
50
+ 3.560 0.212E-01 0.212E-01
51
+ 3.760 0.203E-01 0.203E-01
52
+ 3.960 0.189E-01 0.189E-01
53
+ 4.160 0.176E-01 0.176E-01
54
+ 4.360 0.169E-01 0.169E-01
55
+ 4.560 0.165E-01 0.165E-01
56
+ 4.760 0.158E-01 0.158E-01
57
+ 4.960 0.143E-01 0.143E-01
58
+ 5.160 0.121E-01 0.121E-01
59
+ 5.360 0.104E-01 0.104E-01
60
+ 5.560 0.915E-02 0.915E-02
61
+ 5.760 0.780E-02 0.780E-02
62
+ 5.960 0.614E-02 0.614E-02
63
+ 6.160 0.366E-02 0.366E-02
64
+ 6.360 0.725E-04 0.725E-04
65
+ 6.560 0.445E-03 0.445E-03
66
+ 6.760 0.427E-01 0.427E-01
67
+ 6.960 0.111E+00 0.111E+00
68
+ 7.160 0.514E-01 0.514E-01
69
+ 7.360 0.426E-01 0.426E-01
70
+ 7.560 0.339E-01 0.339E-01
71
+ 7.760 0.369E-01 0.369E-01
72
+ 7.960 0.169E+00 0.169E+00
73
+ 8.160 0.984E-01 0.984E-01
74
+ 8.360 0.733E-01 0.733E-01
75
+ 8.560 0.645E-01 0.645E-01
76
+ 8.760 0.605E-01 0.605E-01
77
+ 8.960 0.498E-01 0.498E-01
78
+ 9.160 0.470E-01 0.470E-01
79
+ 9.360 0.967E-01 0.967E-01
80
+ 9.560 0.210E-01 0.210E-01
81
+ 9.760 0.169E-01 0.169E-01
82
+ 9.960 0.319E-01 0.319E-01
83
+ 10.160 0.267E+00 0.267E+00
84
+ 10.360 0.139E+00 0.139E+00
85
+ 10.560 0.101E+00 0.101E+00
86
+ 10.760 0.982E-01 0.982E-01
87
+ 10.960 0.103E+00 0.103E+00
88
+ 11.160 0.381E-01 0.381E-01
89
+ 11.360 0.499E-01 0.499E-01
90
+ 11.560 0.412E-01 0.412E-01
91
+ 11.760 0.418E-01 0.418E-01
92
+ 11.960 0.737E-01 0.737E-01
93
+ 12.160 0.322E-01 0.322E-01
94
+ 12.360 0.240E-01 0.240E-01
95
+ 12.560 0.468E-01 0.468E-01
96
+ 12.760 0.363E-01 0.363E-01
97
+ 12.960 0.343E-01 0.343E-01
98
+ 13.160 0.322E-01 0.322E-01
99
+ 13.360 0.361E-01 0.361E-01
100
+ 13.560 0.366E-01 0.366E-01
101
+ 13.760 0.340E-01 0.340E-01
102
+ 13.960 0.394E-01 0.394E-01
103
+ 14.160 0.106E+00 0.106E+00
104
+ 14.360 0.472E-01 0.472E-01
105
+ 14.560 0.221E-01 0.221E-01
106
+ 14.760 0.205E-01 0.205E-01
107
+ 14.960 0.223E-01 0.223E-01
108
+ 15.160 0.256E-01 0.256E-01
109
+ 15.360 0.740E-01 0.740E-01
110
+ 15.560 0.548E-01 0.548E-01
111
+ 15.760 0.397E-01 0.397E-01
112
+ 15.960 0.368E-01 0.368E-01
113
+ 16.160 0.376E-01 0.376E-01
114
+ 16.360 0.269E-01 0.269E-01
115
+ 16.560 0.270E-01 0.270E-01
116
+ 16.760 0.290E-01 0.290E-01
117
+ 16.960 0.366E-01 0.366E-01
118
+ 17.160 0.425E-01 0.425E-01
119
+ 17.360 0.314E-01 0.314E-01
120
+ 17.560 0.396E-01 0.396E-01
121
+ 17.760 0.640E-01 0.640E-01
122
+ 17.960 0.535E-01 0.535E-01
123
+ 18.160 0.432E-01 0.432E-01
124
+ 18.360 0.411E-01 0.411E-01
125
+ 18.560 0.374E-01 0.374E-01
126
+ 18.760 0.348E-01 0.348E-01
127
+ 18.960 0.480E-01 0.480E-01
128
+ 19.160 0.604E-01 0.604E-01
129
+ 19.360 0.444E-01 0.444E-01
130
+ 19.560 0.310E-01 0.310E-01
131
+ 19.760 0.170E+00 0.170E+00
132
+ 19.960 0.847E-01 0.847E-01
133
+ 20.160 0.706E-01 0.706E-01
134
+ 20.360 0.615E-01 0.615E-01
135
+ 20.560 0.571E-01 0.571E-01
136
+ 20.760 0.440E-01 0.440E-01
137
+ 20.960 0.344E-01 0.344E-01
138
+ 21.160 0.235E-01 0.235E-01
139
+ 21.360 0.364E-01 0.364E-01
140
+ 21.560 0.300E-01 0.300E-01
141
+ 21.760 0.358E-01 0.358E-01
142
+ 21.960 0.309E-01 0.309E-01
143
+ 22.160 0.303E-01 0.303E-01
144
+ 22.360 0.163E-01 0.163E-01
145
+ 22.560 0.116E-01 0.116E-01
146
+ 22.760 0.230E-01 0.230E-01
147
+ 22.960 0.338E-01 0.338E-01
148
+ 23.160 0.419E-01 0.419E-01
149
+ 23.360 0.433E-01 0.433E-01
150
+ 23.560 0.242E-01 0.242E-01
151
+ 23.760 0.199E-01 0.199E-01
152
+ 23.960 0.278E-01 0.278E-01
153
+ 24.160 0.417E-01 0.417E-01
154
+ 24.360 0.381E-01 0.381E-01
155
+ 24.560 0.329E-01 0.329E-01
156
+ 24.760 0.578E-01 0.578E-01
157
+ 24.960 0.479E-01 0.479E-01
158
+ 25.160 0.563E-01 0.563E-01
159
+ 25.360 0.650E-01 0.650E-01
160
+ 25.560 0.351E-01 0.351E-01
161
+ 25.760 0.344E-01 0.344E-01
162
+ 25.960 0.466E-01 0.466E-01
163
+ 26.160 0.472E-01 0.472E-01
164
+ 26.360 0.410E-01 0.410E-01
165
+ 26.560 0.288E-01 0.288E-01
166
+ 26.760 0.311E-01 0.311E-01
167
+ 26.960 0.304E-01 0.304E-01
168
+ 27.160 0.349E-01 0.349E-01
169
+ 27.360 0.327E-01 0.327E-01
170
+ 27.560 0.194E-01 0.194E-01
171
+ 27.760 0.249E-01 0.249E-01
172
+ 27.960 0.317E-01 0.317E-01
173
+ 28.160 0.381E-01 0.381E-01
174
+ 28.360 0.318E-01 0.318E-01
175
+ 28.560 0.174E-01 0.174E-01
176
+ 28.760 0.166E-01 0.166E-01
177
+ 28.960 0.158E-01 0.158E-01
178
+ 29.160 0.140E-01 0.140E-01
179
+ 29.360 0.175E-01 0.175E-01
180
+ 29.560 0.203E-01 0.203E-01
181
+ 29.760 0.248E-01 0.248E-01
182
+ 29.960 0.180E-01 0.180E-01
183
+ 30.160 0.627E-02 0.627E-02
184
+ 30.360 0.862E-02 0.862E-02
185
+ 30.560 0.138E-01 0.138E-01
186
+ 30.760 0.160E-01 0.160E-01
187
+ 30.960 0.139E-01 0.139E-01
188
+ 31.160 0.121E-01 0.121E-01
189
+ 31.360 0.150E-01 0.150E-01
190
+ 31.560 0.180E-01 0.180E-01
191
+ 31.760 0.193E-01 0.193E-01
192
+ 31.960 0.305E-01 0.305E-01
193
+ 32.160 0.442E-01 0.442E-01
194
+ 32.360 0.201E-01 0.201E-01
195
+ 32.560 0.799E-02 0.799E-02
196
+ 32.760 0.160E-01 0.160E-01
197
+ 32.960 0.193E-01 0.193E-01
198
+ 33.160 0.274E-01 0.274E-01
199
+ 33.360 0.313E-01 0.313E-01
200
+ 33.560 0.446E-01 0.446E-01
201
+ 33.760 0.113E-01 0.113E-01
202
+ 33.960 0.631E-02 0.631E-02
203
+ 34.160 0.629E-02 0.629E-02
204
+ 34.360 0.733E-02 0.733E-02
205
+ 34.560 0.865E-02 0.865E-02
206
+ 34.760 0.129E-01 0.129E-01
207
+ 34.960 0.120E-01 0.120E-01
208
+ 35.160 0.128E-01 0.128E-01
209
+ 35.360 0.862E-02 0.862E-02
210
+ 35.560 0.694E-02 0.694E-02
211
+ 35.760 0.387E-02 0.387E-02
212
+ 35.960 0.889E-02 0.889E-02
213
+ 36.160 0.551E-02 0.551E-02
214
+ 36.360 0.752E-02 0.752E-02
215
+ 36.560 0.736E-02 0.736E-02
216
+ 36.760 0.797E-02 0.797E-02
217
+ 36.960 0.539E-02 0.539E-02
218
+ 37.160 0.685E-02 0.685E-02
219
+ 37.360 0.249E-02 0.249E-02
220
+ 37.560 0.214E-02 0.214E-02
221
+ 37.760 0.182E-02 0.182E-02
222
+ 37.960 0.102E-02 0.102E-02
223
+ 38.160 0.204E-02 0.204E-02
224
+ 38.360 0.886E-03 0.886E-03
225
+ 38.560 0.115E-02 0.115E-02
226
+ 38.760 0.111E-02 0.111E-02
227
+ 38.960 0.777E-03 0.777E-03
228
+ 39.160 0.107E-02 0.107E-02
229
+ 39.360 0.955E-03 0.955E-03
230
+ 39.560 0.156E-02 0.156E-02
231
+ 39.760 0.101E-02 0.101E-02
232
+ 39.960 0.646E-03 0.646E-03
233
+ 40.160 0.989E-03 0.989E-03
234
+ 40.360 0.258E-03 0.258E-03
235
+ 40.560 0.757E-03 0.757E-03
236
+ 40.760 0.303E-03 0.303E-03
237
+ 40.960 0.707E-03 0.707E-03
238
+ 41.160 0.419E-03 0.419E-03
239
+ 41.360 0.570E-03 0.570E-03
240
+ 41.560 0.507E-02 0.507E-02
241
+ 41.760 0.243E-02 0.243E-02
242
+ 41.960 0.811E-03 0.811E-03
243
+ 42.160 0.884E-03 0.884E-03
244
+ 42.360 0.825E-03 0.825E-03
245
+ 42.560 0.825E-03 0.825E-03
246
+ 42.760 0.103E-02 0.103E-02
247
+ 42.960 0.696E-03 0.696E-03
248
+ 43.160 0.592E-03 0.592E-03
249
+ 43.360 0.671E-03 0.671E-03
250
+ 43.560 0.697E-03 0.697E-03
251
+ 43.760 0.890E-03 0.890E-03
252
+ 43.960 0.103E-02 0.103E-02
253
+ 44.160 0.860E-03 0.860E-03
254
+ 44.360 0.376E-03 0.376E-03
255
+ 44.560 0.235E-03 0.235E-03
256
+ 44.760 0.373E-03 0.373E-03
257
+ 44.960 0.375E-03 0.375E-03
258
+ 45.160 0.473E-03 0.473E-03
259
+ 45.360 0.137E-02 0.137E-02
260
+ 45.560 0.578E-03 0.578E-03
261
+ 45.760 0.450E-03 0.450E-03
262
+ 45.960 0.400E-03 0.400E-03
263
+ 46.160 0.382E-03 0.382E-03
264
+ 46.360 0.348E-03 0.348E-03
265
+ 46.560 0.163E-03 0.163E-03
266
+ 46.760 0.197E-03 0.197E-03
267
+ 46.960 0.243E-03 0.243E-03
268
+ 47.160 0.199E-03 0.199E-03
269
+ 47.360 0.112E-03 0.112E-03
270
+ 47.560 0.810E-04 0.810E-04
271
+ 47.760 0.113E-03 0.113E-03
272
+ 47.960 0.982E-04 0.982E-04
273
+ 48.160 0.945E-04 0.945E-04
274
+ 48.360 0.586E-04 0.586E-04
275
+ 48.560 0.671E-04 0.671E-04
276
+ 48.760 0.595E-04 0.595E-04
277
+ 48.960 0.323E-04 0.323E-04
278
+ 49.160 0.540E-04 0.540E-04
279
+ 49.360 0.704E-04 0.704E-04
280
+ 49.560 0.266E-04 0.266E-04
281
+ 49.760 0.417E-04 0.417E-04
282
+ 49.960 0.736E-04 0.736E-04
283
+ 50.160 0.172E-03 0.172E-03
284
+ 50.360 0.708E-04 0.708E-04
285
+ 50.560 0.361E-04 0.361E-04
286
+ 50.760 0.781E-04 0.781E-04
287
+ 50.960 0.147E-03 0.147E-03
288
+ 51.160 0.109E-03 0.109E-03
289
+ 51.360 0.139E-03 0.139E-03
290
+ 51.560 0.429E-04 0.429E-04
291
+ 51.760 0.138E-03 0.138E-03
292
+ 51.960 0.132E-03 0.132E-03
293
+ 52.160 0.185E-03 0.185E-03
294
+ 52.360 0.120E-03 0.120E-03
295
+ 52.560 0.963E-04 0.963E-04
296
+ 52.760 0.122E-03 0.122E-03
297
+ 52.960 0.837E-04 0.837E-04
298
+ 53.160 0.132E-03 0.132E-03
299
+ 53.360 0.106E-03 0.106E-03
300
+ 53.560 0.484E-04 0.484E-04
301
+ 53.760 0.719E-04 0.719E-04
302
+ 53.960 0.482E-04 0.482E-04
303
+ 54.160 0.549E-04 0.549E-04
304
+ 54.360 0.265E-05 0.265E-05
305
+ 54.560 0.120E-04 0.120E-04
306
+ 54.760 0.379E-04 0.379E-04
307
+ 54.960 -0.275E-05 -0.275E-05
308
+ 55.160 -0.240E-06 -0.240E-06
309
+ 55.360 -0.656E-09 -0.656E-09
310
+ 55.560 -0.333E-13 -0.333E-13
datasets/Si2_3d/outputs/Si2.pdos_atm#2(Si)_wfc#2(p) ADDED
@@ -0,0 +1,310 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # E (eV) ldos(E) pdos(E) pdos(E) pdos(E)
2
+ -6.040 0.610E-08 0.203E-08 0.203E-08 0.203E-08
3
+ -5.840 0.512E-04 0.171E-04 0.171E-04 0.171E-04
4
+ -5.640 0.745E-02 0.248E-02 0.248E-02 0.248E-02
5
+ -5.440 0.367E-01 0.122E-01 0.122E-01 0.122E-01
6
+ -5.240 0.420E-01 0.140E-01 0.140E-01 0.140E-01
7
+ -5.040 0.414E-01 0.138E-01 0.138E-01 0.138E-01
8
+ -4.840 0.395E-01 0.132E-01 0.132E-01 0.132E-01
9
+ -4.640 0.372E-01 0.124E-01 0.124E-01 0.124E-01
10
+ -4.440 0.350E-01 0.117E-01 0.117E-01 0.117E-01
11
+ -4.240 0.330E-01 0.110E-01 0.110E-01 0.110E-01
12
+ -4.040 0.313E-01 0.104E-01 0.104E-01 0.104E-01
13
+ -3.840 0.298E-01 0.994E-02 0.994E-02 0.994E-02
14
+ -3.640 0.288E-01 0.958E-02 0.958E-02 0.958E-02
15
+ -3.440 0.292E-01 0.974E-02 0.974E-02 0.974E-02
16
+ -3.240 0.456E-01 0.152E-01 0.152E-01 0.152E-01
17
+ -3.040 0.343E-01 0.114E-01 0.114E-01 0.114E-01
18
+ -2.840 0.309E-01 0.103E-01 0.103E-01 0.103E-01
19
+ -2.640 0.308E-01 0.103E-01 0.103E-01 0.103E-01
20
+ -2.440 0.312E-01 0.104E-01 0.104E-01 0.104E-01
21
+ -2.240 0.324E-01 0.108E-01 0.108E-01 0.108E-01
22
+ -2.040 0.350E-01 0.117E-01 0.117E-01 0.117E-01
23
+ -1.840 0.453E-01 0.151E-01 0.151E-01 0.151E-01
24
+ -1.640 0.548E-01 0.183E-01 0.183E-01 0.183E-01
25
+ -1.440 0.288E+00 0.961E-01 0.961E-01 0.961E-01
26
+ -1.240 0.282E+00 0.940E-01 0.940E-01 0.940E-01
27
+ -1.040 0.250E-01 0.832E-02 0.832E-02 0.832E-02
28
+ -0.840 0.633E-01 0.211E-01 0.211E-01 0.211E-01
29
+ -0.640 0.228E+00 0.759E-01 0.759E-01 0.759E-01
30
+ -0.440 0.315E+00 0.105E+00 0.105E+00 0.105E+00
31
+ -0.240 0.413E-01 0.138E-01 0.138E-01 0.138E-01
32
+ -0.040 0.499E-01 0.166E-01 0.166E-01 0.166E-01
33
+ 0.160 0.489E-01 0.163E-01 0.163E-01 0.163E-01
34
+ 0.360 0.467E-01 0.156E-01 0.156E-01 0.156E-01
35
+ 0.560 0.448E-01 0.149E-01 0.149E-01 0.149E-01
36
+ 0.760 0.432E-01 0.144E-01 0.144E-01 0.144E-01
37
+ 0.960 0.420E-01 0.140E-01 0.140E-01 0.140E-01
38
+ 1.160 0.410E-01 0.137E-01 0.137E-01 0.137E-01
39
+ 1.360 0.403E-01 0.134E-01 0.134E-01 0.134E-01
40
+ 1.560 0.401E-01 0.134E-01 0.134E-01 0.134E-01
41
+ 1.760 0.554E-01 0.185E-01 0.185E-01 0.185E-01
42
+ 1.960 0.240E+00 0.799E-01 0.799E-01 0.799E-01
43
+ 2.160 0.228E+00 0.760E-01 0.760E-01 0.760E-01
44
+ 2.360 0.272E+00 0.908E-01 0.908E-01 0.908E-01
45
+ 2.560 0.414E+00 0.138E+00 0.138E+00 0.138E+00
46
+ 2.760 0.281E+00 0.937E-01 0.937E-01 0.937E-01
47
+ 2.960 0.267E+00 0.890E-01 0.890E-01 0.890E-01
48
+ 3.160 0.277E+00 0.925E-01 0.925E-01 0.925E-01
49
+ 3.360 0.396E+00 0.132E+00 0.132E+00 0.132E+00
50
+ 3.560 0.976E+00 0.325E+00 0.325E+00 0.325E+00
51
+ 3.760 0.419E+00 0.140E+00 0.140E+00 0.140E+00
52
+ 3.960 0.380E+00 0.127E+00 0.127E+00 0.127E+00
53
+ 4.160 0.317E+00 0.106E+00 0.106E+00 0.106E+00
54
+ 4.360 0.300E+00 0.999E-01 0.999E-01 0.999E-01
55
+ 4.560 0.293E+00 0.978E-01 0.978E-01 0.978E-01
56
+ 4.760 0.298E+00 0.994E-01 0.994E-01 0.994E-01
57
+ 4.960 0.338E+00 0.113E+00 0.113E+00 0.113E+00
58
+ 5.160 0.752E+00 0.251E+00 0.251E+00 0.251E+00
59
+ 5.360 0.504E+00 0.168E+00 0.168E+00 0.168E+00
60
+ 5.560 0.399E+00 0.133E+00 0.133E+00 0.133E+00
61
+ 5.760 0.396E+00 0.132E+00 0.132E+00 0.132E+00
62
+ 5.960 0.439E+00 0.146E+00 0.146E+00 0.146E+00
63
+ 6.160 0.681E+00 0.227E+00 0.227E+00 0.227E+00
64
+ 6.360 0.420E+00 0.140E+00 0.140E+00 0.140E+00
65
+ 6.560 -0.604E-01 -0.201E-01 -0.201E-01 -0.201E-01
66
+ 6.760 0.293E-01 0.978E-02 0.978E-02 0.978E-02
67
+ 6.960 0.814E-01 0.271E-01 0.271E-01 0.271E-01
68
+ 7.160 0.518E-01 0.173E-01 0.173E-01 0.173E-01
69
+ 7.360 0.518E-01 0.173E-01 0.173E-01 0.173E-01
70
+ 7.560 0.505E-01 0.168E-01 0.168E-01 0.168E-01
71
+ 7.760 0.527E-01 0.176E-01 0.176E-01 0.176E-01
72
+ 7.960 0.742E-01 0.247E-01 0.247E-01 0.247E-01
73
+ 8.160 0.777E-01 0.259E-01 0.259E-01 0.259E-01
74
+ 8.360 0.835E-01 0.278E-01 0.278E-01 0.278E-01
75
+ 8.560 0.102E+00 0.341E-01 0.341E-01 0.341E-01
76
+ 8.760 0.319E+00 0.106E+00 0.106E+00 0.106E+00
77
+ 8.960 0.640E+00 0.213E+00 0.213E+00 0.213E+00
78
+ 9.160 0.304E+00 0.101E+00 0.101E+00 0.101E+00
79
+ 9.360 0.457E+00 0.152E+00 0.152E+00 0.152E+00
80
+ 9.560 0.463E+00 0.154E+00 0.154E+00 0.154E+00
81
+ 9.760 0.331E+00 0.110E+00 0.110E+00 0.110E+00
82
+ 9.960 0.111E+00 0.368E-01 0.368E-01 0.368E-01
83
+ 10.160 0.132E+00 0.439E-01 0.439E-01 0.439E-01
84
+ 10.360 0.156E+00 0.519E-01 0.519E-01 0.519E-01
85
+ 10.560 0.920E-01 0.307E-01 0.307E-01 0.307E-01
86
+ 10.760 0.825E-01 0.275E-01 0.275E-01 0.275E-01
87
+ 10.960 0.952E-01 0.317E-01 0.317E-01 0.317E-01
88
+ 11.160 0.982E-01 0.327E-01 0.327E-01 0.327E-01
89
+ 11.360 0.141E+00 0.471E-01 0.471E-01 0.471E-01
90
+ 11.560 0.115E+00 0.384E-01 0.384E-01 0.384E-01
91
+ 11.760 0.114E+00 0.379E-01 0.379E-01 0.379E-01
92
+ 11.960 0.164E+00 0.547E-01 0.547E-01 0.547E-01
93
+ 12.160 0.127E+00 0.424E-01 0.424E-01 0.424E-01
94
+ 12.360 0.102E+00 0.341E-01 0.341E-01 0.341E-01
95
+ 12.560 0.100E+00 0.334E-01 0.334E-01 0.334E-01
96
+ 12.760 0.853E-01 0.284E-01 0.284E-01 0.284E-01
97
+ 12.960 0.122E+00 0.407E-01 0.407E-01 0.407E-01
98
+ 13.160 0.125E+00 0.416E-01 0.416E-01 0.416E-01
99
+ 13.360 0.155E+00 0.515E-01 0.515E-01 0.515E-01
100
+ 13.560 0.144E+00 0.481E-01 0.481E-01 0.481E-01
101
+ 13.760 0.152E+00 0.506E-01 0.506E-01 0.506E-01
102
+ 13.960 0.144E+00 0.480E-01 0.480E-01 0.480E-01
103
+ 14.160 0.260E+00 0.866E-01 0.866E-01 0.866E-01
104
+ 14.360 0.212E+00 0.705E-01 0.705E-01 0.705E-01
105
+ 14.560 0.116E+00 0.387E-01 0.387E-01 0.387E-01
106
+ 14.760 0.100E+00 0.334E-01 0.334E-01 0.334E-01
107
+ 14.960 0.102E+00 0.341E-01 0.341E-01 0.341E-01
108
+ 15.160 0.985E-01 0.328E-01 0.328E-01 0.328E-01
109
+ 15.360 0.981E-01 0.327E-01 0.327E-01 0.327E-01
110
+ 15.560 0.117E+00 0.389E-01 0.389E-01 0.389E-01
111
+ 15.760 0.111E+00 0.370E-01 0.370E-01 0.370E-01
112
+ 15.960 0.123E+00 0.411E-01 0.411E-01 0.411E-01
113
+ 16.160 0.132E+00 0.441E-01 0.441E-01 0.441E-01
114
+ 16.360 0.163E+00 0.543E-01 0.543E-01 0.543E-01
115
+ 16.560 0.446E+00 0.149E+00 0.149E+00 0.149E+00
116
+ 16.760 0.115E+00 0.383E-01 0.383E-01 0.383E-01
117
+ 16.960 0.892E-01 0.297E-01 0.297E-01 0.297E-01
118
+ 17.160 0.134E+00 0.447E-01 0.447E-01 0.447E-01
119
+ 17.360 0.926E-01 0.309E-01 0.309E-01 0.309E-01
120
+ 17.560 0.360E+00 0.120E+00 0.120E+00 0.120E+00
121
+ 17.760 0.268E+00 0.894E-01 0.894E-01 0.894E-01
122
+ 17.960 0.170E+00 0.567E-01 0.567E-01 0.567E-01
123
+ 18.160 0.138E+00 0.460E-01 0.460E-01 0.460E-01
124
+ 18.360 0.121E+00 0.403E-01 0.403E-01 0.403E-01
125
+ 18.560 0.118E+00 0.392E-01 0.392E-01 0.392E-01
126
+ 18.760 0.120E+00 0.400E-01 0.400E-01 0.400E-01
127
+ 18.960 0.144E+00 0.479E-01 0.479E-01 0.479E-01
128
+ 19.160 0.195E+00 0.650E-01 0.650E-01 0.650E-01
129
+ 19.360 0.181E+00 0.602E-01 0.602E-01 0.602E-01
130
+ 19.560 0.103E+00 0.343E-01 0.343E-01 0.343E-01
131
+ 19.760 0.292E+00 0.973E-01 0.973E-01 0.973E-01
132
+ 19.960 0.174E+00 0.580E-01 0.580E-01 0.580E-01
133
+ 20.160 0.163E+00 0.544E-01 0.544E-01 0.544E-01
134
+ 20.360 0.180E+00 0.601E-01 0.601E-01 0.601E-01
135
+ 20.560 0.147E+00 0.490E-01 0.490E-01 0.490E-01
136
+ 20.760 0.134E+00 0.445E-01 0.445E-01 0.445E-01
137
+ 20.960 0.123E+00 0.409E-01 0.409E-01 0.409E-01
138
+ 21.160 0.764E-01 0.255E-01 0.255E-01 0.255E-01
139
+ 21.360 0.110E+00 0.365E-01 0.365E-01 0.365E-01
140
+ 21.560 0.641E-01 0.214E-01 0.214E-01 0.214E-01
141
+ 21.760 0.891E-01 0.297E-01 0.297E-01 0.297E-01
142
+ 21.960 0.837E-01 0.279E-01 0.279E-01 0.279E-01
143
+ 22.160 0.106E+00 0.354E-01 0.354E-01 0.354E-01
144
+ 22.360 0.113E+00 0.377E-01 0.377E-01 0.377E-01
145
+ 22.560 0.760E-01 0.253E-01 0.253E-01 0.253E-01
146
+ 22.760 0.109E+00 0.362E-01 0.362E-01 0.362E-01
147
+ 22.960 0.133E+00 0.442E-01 0.442E-01 0.442E-01
148
+ 23.160 0.116E+00 0.386E-01 0.386E-01 0.386E-01
149
+ 23.360 0.103E+00 0.343E-01 0.343E-01 0.343E-01
150
+ 23.560 0.104E+00 0.347E-01 0.347E-01 0.347E-01
151
+ 23.760 0.115E+00 0.382E-01 0.382E-01 0.382E-01
152
+ 23.960 0.117E+00 0.389E-01 0.389E-01 0.389E-01
153
+ 24.160 0.106E+00 0.353E-01 0.353E-01 0.353E-01
154
+ 24.360 0.115E+00 0.384E-01 0.384E-01 0.384E-01
155
+ 24.560 0.996E-01 0.332E-01 0.332E-01 0.332E-01
156
+ 24.760 0.949E-01 0.316E-01 0.316E-01 0.316E-01
157
+ 24.960 0.126E+00 0.421E-01 0.421E-01 0.421E-01
158
+ 25.160 0.102E+00 0.341E-01 0.341E-01 0.341E-01
159
+ 25.360 0.896E-01 0.299E-01 0.299E-01 0.299E-01
160
+ 25.560 0.653E-01 0.218E-01 0.218E-01 0.218E-01
161
+ 25.760 0.558E-01 0.186E-01 0.186E-01 0.186E-01
162
+ 25.960 0.608E-01 0.203E-01 0.203E-01 0.203E-01
163
+ 26.160 0.691E-01 0.230E-01 0.230E-01 0.230E-01
164
+ 26.360 0.651E-01 0.217E-01 0.217E-01 0.217E-01
165
+ 26.560 0.743E-01 0.248E-01 0.248E-01 0.248E-01
166
+ 26.760 0.138E+00 0.459E-01 0.459E-01 0.459E-01
167
+ 26.960 0.106E+00 0.355E-01 0.355E-01 0.355E-01
168
+ 27.160 0.996E-01 0.332E-01 0.332E-01 0.332E-01
169
+ 27.360 0.107E+00 0.358E-01 0.358E-01 0.358E-01
170
+ 27.560 0.103E+00 0.343E-01 0.343E-01 0.343E-01
171
+ 27.760 0.999E-01 0.333E-01 0.333E-01 0.333E-01
172
+ 27.960 0.108E+00 0.361E-01 0.361E-01 0.361E-01
173
+ 28.160 0.987E-01 0.329E-01 0.329E-01 0.329E-01
174
+ 28.360 0.878E-01 0.293E-01 0.293E-01 0.293E-01
175
+ 28.560 0.837E-01 0.279E-01 0.279E-01 0.279E-01
176
+ 28.760 0.719E-01 0.240E-01 0.240E-01 0.240E-01
177
+ 28.960 0.467E-01 0.156E-01 0.156E-01 0.156E-01
178
+ 29.160 0.504E-01 0.168E-01 0.168E-01 0.168E-01
179
+ 29.360 0.614E-01 0.205E-01 0.205E-01 0.205E-01
180
+ 29.560 0.625E-01 0.208E-01 0.208E-01 0.208E-01
181
+ 29.760 0.316E-01 0.105E-01 0.105E-01 0.105E-01
182
+ 29.960 0.324E-01 0.108E-01 0.108E-01 0.108E-01
183
+ 30.160 0.302E-01 0.101E-01 0.101E-01 0.101E-01
184
+ 30.360 0.471E-01 0.157E-01 0.157E-01 0.157E-01
185
+ 30.560 0.457E-01 0.152E-01 0.152E-01 0.152E-01
186
+ 30.760 0.728E-02 0.243E-02 0.243E-02 0.243E-02
187
+ 30.960 0.117E-01 0.389E-02 0.389E-02 0.389E-02
188
+ 31.160 0.139E-01 0.462E-02 0.462E-02 0.462E-02
189
+ 31.360 0.127E-01 0.423E-02 0.423E-02 0.423E-02
190
+ 31.560 0.142E-01 0.473E-02 0.473E-02 0.473E-02
191
+ 31.760 0.185E-01 0.615E-02 0.615E-02 0.615E-02
192
+ 31.960 0.281E-01 0.937E-02 0.937E-02 0.937E-02
193
+ 32.160 0.297E-01 0.990E-02 0.990E-02 0.990E-02
194
+ 32.360 0.192E-01 0.641E-02 0.641E-02 0.641E-02
195
+ 32.560 0.867E-01 0.289E-01 0.289E-01 0.289E-01
196
+ 32.760 0.320E+00 0.107E+00 0.107E+00 0.107E+00
197
+ 32.960 0.182E+00 0.605E-01 0.605E-01 0.605E-01
198
+ 33.160 0.192E+00 0.640E-01 0.640E-01 0.640E-01
199
+ 33.360 0.203E+00 0.677E-01 0.677E-01 0.677E-01
200
+ 33.560 0.214E+00 0.714E-01 0.714E-01 0.714E-01
201
+ 33.760 0.231E+00 0.770E-01 0.770E-01 0.770E-01
202
+ 33.960 0.380E-01 0.127E-01 0.127E-01 0.127E-01
203
+ 34.160 0.654E-01 0.218E-01 0.218E-01 0.218E-01
204
+ 34.360 0.997E-01 0.332E-01 0.332E-01 0.332E-01
205
+ 34.560 0.117E+00 0.389E-01 0.389E-01 0.389E-01
206
+ 34.760 0.588E-01 0.196E-01 0.196E-01 0.196E-01
207
+ 34.960 0.400E-01 0.133E-01 0.133E-01 0.133E-01
208
+ 35.160 0.128E-01 0.426E-02 0.426E-02 0.426E-02
209
+ 35.360 0.114E-01 0.380E-02 0.380E-02 0.380E-02
210
+ 35.560 0.144E-01 0.481E-02 0.481E-02 0.481E-02
211
+ 35.760 0.206E-01 0.688E-02 0.688E-02 0.688E-02
212
+ 35.960 0.255E-01 0.850E-02 0.850E-02 0.850E-02
213
+ 36.160 0.348E-01 0.116E-01 0.116E-01 0.116E-01
214
+ 36.360 0.695E-01 0.232E-01 0.232E-01 0.232E-01
215
+ 36.560 0.115E+00 0.383E-01 0.383E-01 0.383E-01
216
+ 36.760 0.278E-01 0.926E-02 0.926E-02 0.926E-02
217
+ 36.960 0.196E-01 0.654E-02 0.654E-02 0.654E-02
218
+ 37.160 0.125E-01 0.416E-02 0.416E-02 0.416E-02
219
+ 37.360 0.172E-01 0.574E-02 0.574E-02 0.574E-02
220
+ 37.560 0.151E-01 0.505E-02 0.505E-02 0.505E-02
221
+ 37.760 0.351E-02 0.117E-02 0.117E-02 0.117E-02
222
+ 37.960 0.568E-02 0.189E-02 0.189E-02 0.189E-02
223
+ 38.160 0.734E-02 0.245E-02 0.245E-02 0.245E-02
224
+ 38.360 0.469E-02 0.156E-02 0.156E-02 0.156E-02
225
+ 38.560 0.790E-02 0.263E-02 0.263E-02 0.263E-02
226
+ 38.760 0.685E-02 0.228E-02 0.228E-02 0.228E-02
227
+ 38.960 0.932E-02 0.311E-02 0.311E-02 0.311E-02
228
+ 39.160 0.519E-02 0.173E-02 0.173E-02 0.173E-02
229
+ 39.360 0.616E-02 0.205E-02 0.205E-02 0.205E-02
230
+ 39.560 0.554E-02 0.185E-02 0.185E-02 0.185E-02
231
+ 39.760 0.931E-02 0.310E-02 0.310E-02 0.310E-02
232
+ 39.960 0.855E-02 0.285E-02 0.285E-02 0.285E-02
233
+ 40.160 0.797E-02 0.266E-02 0.266E-02 0.266E-02
234
+ 40.360 0.545E-02 0.182E-02 0.182E-02 0.182E-02
235
+ 40.560 0.864E-02 0.288E-02 0.288E-02 0.288E-02
236
+ 40.760 0.481E-02 0.160E-02 0.160E-02 0.160E-02
237
+ 40.960 0.422E-02 0.141E-02 0.141E-02 0.141E-02
238
+ 41.160 0.444E-02 0.148E-02 0.148E-02 0.148E-02
239
+ 41.360 0.389E-02 0.130E-02 0.130E-02 0.130E-02
240
+ 41.560 0.689E-02 0.230E-02 0.230E-02 0.230E-02
241
+ 41.760 0.435E-02 0.145E-02 0.145E-02 0.145E-02
242
+ 41.960 0.405E-02 0.135E-02 0.135E-02 0.135E-02
243
+ 42.160 0.673E-02 0.224E-02 0.224E-02 0.224E-02
244
+ 42.360 0.403E-02 0.134E-02 0.134E-02 0.134E-02
245
+ 42.560 0.542E-02 0.181E-02 0.181E-02 0.181E-02
246
+ 42.760 0.529E-02 0.176E-02 0.176E-02 0.176E-02
247
+ 42.960 0.520E-02 0.173E-02 0.173E-02 0.173E-02
248
+ 43.160 0.491E-02 0.164E-02 0.164E-02 0.164E-02
249
+ 43.360 0.793E-02 0.264E-02 0.264E-02 0.264E-02
250
+ 43.560 0.853E-02 0.284E-02 0.284E-02 0.284E-02
251
+ 43.760 0.405E-02 0.135E-02 0.135E-02 0.135E-02
252
+ 43.960 0.353E-02 0.118E-02 0.118E-02 0.118E-02
253
+ 44.160 0.211E-02 0.705E-03 0.705E-03 0.705E-03
254
+ 44.360 0.147E-02 0.490E-03 0.490E-03 0.490E-03
255
+ 44.560 0.176E-02 0.586E-03 0.586E-03 0.586E-03
256
+ 44.760 0.203E-02 0.676E-03 0.676E-03 0.676E-03
257
+ 44.960 0.187E-02 0.622E-03 0.622E-03 0.622E-03
258
+ 45.160 0.292E-02 0.973E-03 0.973E-03 0.973E-03
259
+ 45.360 0.243E-02 0.811E-03 0.811E-03 0.811E-03
260
+ 45.560 0.426E-02 0.142E-02 0.142E-02 0.142E-02
261
+ 45.760 0.424E-02 0.141E-02 0.141E-02 0.141E-02
262
+ 45.960 0.145E-02 0.483E-03 0.483E-03 0.483E-03
263
+ 46.160 0.149E-02 0.495E-03 0.495E-03 0.495E-03
264
+ 46.360 0.157E-02 0.524E-03 0.524E-03 0.524E-03
265
+ 46.560 0.122E-02 0.407E-03 0.407E-03 0.407E-03
266
+ 46.760 0.907E-03 0.302E-03 0.302E-03 0.302E-03
267
+ 46.960 0.125E-02 0.417E-03 0.417E-03 0.417E-03
268
+ 47.160 0.117E-02 0.391E-03 0.391E-03 0.391E-03
269
+ 47.360 0.164E-02 0.546E-03 0.546E-03 0.546E-03
270
+ 47.560 0.481E-03 0.160E-03 0.160E-03 0.160E-03
271
+ 47.760 0.360E-03 0.120E-03 0.120E-03 0.120E-03
272
+ 47.960 0.647E-03 0.216E-03 0.216E-03 0.216E-03
273
+ 48.160 0.413E-03 0.138E-03 0.138E-03 0.138E-03
274
+ 48.360 0.479E-03 0.160E-03 0.160E-03 0.160E-03
275
+ 48.560 0.804E-03 0.268E-03 0.268E-03 0.268E-03
276
+ 48.760 0.146E-02 0.486E-03 0.486E-03 0.486E-03
277
+ 48.960 0.360E-03 0.120E-03 0.120E-03 0.120E-03
278
+ 49.160 0.484E-03 0.161E-03 0.161E-03 0.161E-03
279
+ 49.360 0.481E-03 0.160E-03 0.160E-03 0.160E-03
280
+ 49.560 0.617E-03 0.206E-03 0.206E-03 0.206E-03
281
+ 49.760 0.513E-03 0.171E-03 0.171E-03 0.171E-03
282
+ 49.960 0.579E-03 0.193E-03 0.193E-03 0.193E-03
283
+ 50.160 0.620E-03 0.207E-03 0.207E-03 0.207E-03
284
+ 50.360 0.356E-03 0.119E-03 0.119E-03 0.119E-03
285
+ 50.560 0.369E-03 0.123E-03 0.123E-03 0.123E-03
286
+ 50.760 0.585E-03 0.195E-03 0.195E-03 0.195E-03
287
+ 50.960 0.782E-03 0.261E-03 0.261E-03 0.261E-03
288
+ 51.160 0.125E-02 0.418E-03 0.418E-03 0.418E-03
289
+ 51.360 0.288E-03 0.960E-04 0.960E-04 0.960E-04
290
+ 51.560 0.262E-03 0.875E-04 0.875E-04 0.875E-04
291
+ 51.760 0.290E-03 0.966E-04 0.966E-04 0.966E-04
292
+ 51.960 0.429E-03 0.143E-03 0.143E-03 0.143E-03
293
+ 52.160 0.415E-03 0.138E-03 0.138E-03 0.138E-03
294
+ 52.360 0.194E-03 0.646E-04 0.646E-04 0.646E-04
295
+ 52.560 0.157E-03 0.523E-04 0.523E-04 0.523E-04
296
+ 52.760 0.172E-03 0.572E-04 0.572E-04 0.572E-04
297
+ 52.960 0.112E-03 0.373E-04 0.373E-04 0.373E-04
298
+ 53.160 0.140E-03 0.466E-04 0.466E-04 0.466E-04
299
+ 53.360 0.114E-03 0.380E-04 0.380E-04 0.380E-04
300
+ 53.560 0.436E-04 0.145E-04 0.145E-04 0.145E-04
301
+ 53.760 0.119E-03 0.398E-04 0.398E-04 0.398E-04
302
+ 53.960 0.702E-04 0.234E-04 0.234E-04 0.234E-04
303
+ 54.160 0.714E-04 0.238E-04 0.238E-04 0.238E-04
304
+ 54.360 0.503E-04 0.168E-04 0.168E-04 0.168E-04
305
+ 54.560 0.270E-04 0.899E-05 0.899E-05 0.899E-05
306
+ 54.760 0.699E-04 0.233E-04 0.233E-04 0.233E-04
307
+ 54.960 0.384E-04 0.128E-04 0.128E-04 0.128E-04
308
+ 55.160 0.229E-04 0.762E-05 0.762E-05 0.762E-05
309
+ 55.360 -0.346E-05 -0.115E-05 -0.115E-05 -0.115E-05
310
+ 55.560 -0.151E-07 -0.505E-08 -0.505E-08 -0.505E-08
datasets/Si2_3d/outputs/Si2.pdos_atm#2(Si)_wfc#3(d) ADDED
@@ -0,0 +1,310 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # E (eV) ldos(E) pdos(E) pdos(E) pdos(E) pdos(E) pdos(E)
2
+ -6.040 0.412E-09 0.395E-10 0.111E-09 0.111E-09 0.395E-10 0.111E-09
3
+ -5.840 0.432E-05 0.501E-06 0.110E-05 0.110E-05 0.501E-06 0.110E-05
4
+ -5.640 0.942E-03 0.135E-03 0.224E-03 0.224E-03 0.135E-03 0.224E-03
5
+ -5.440 0.944E-02 0.158E-02 0.209E-02 0.209E-02 0.158E-02 0.209E-02
6
+ -5.240 0.206E-01 0.359E-02 0.448E-02 0.448E-02 0.359E-02 0.448E-02
7
+ -5.040 0.291E-01 0.499E-02 0.638E-02 0.638E-02 0.499E-02 0.638E-02
8
+ -4.840 0.352E-01 0.588E-02 0.782E-02 0.782E-02 0.588E-02 0.782E-02
9
+ -4.640 0.396E-01 0.638E-02 0.893E-02 0.893E-02 0.638E-02 0.893E-02
10
+ -4.440 0.428E-01 0.663E-02 0.983E-02 0.983E-02 0.663E-02 0.983E-02
11
+ -4.240 0.453E-01 0.668E-02 0.106E-01 0.106E-01 0.668E-02 0.106E-01
12
+ -4.040 0.475E-01 0.660E-02 0.114E-01 0.114E-01 0.660E-02 0.114E-01
13
+ -3.840 0.500E-01 0.643E-02 0.124E-01 0.124E-01 0.643E-02 0.124E-01
14
+ -3.640 0.540E-01 0.620E-02 0.139E-01 0.139E-01 0.620E-02 0.139E-01
15
+ -3.440 0.664E-01 0.591E-02 0.182E-01 0.182E-01 0.591E-02 0.182E-01
16
+ -3.240 0.160E+00 0.567E-02 0.496E-01 0.496E-01 0.567E-02 0.496E-01
17
+ -3.040 0.933E-01 0.556E-02 0.274E-01 0.274E-01 0.556E-02 0.274E-01
18
+ -2.840 0.677E-01 0.532E-02 0.190E-01 0.190E-01 0.532E-02 0.190E-01
19
+ -2.640 0.606E-01 0.503E-02 0.169E-01 0.169E-01 0.503E-02 0.169E-01
20
+ -2.440 0.559E-01 0.472E-02 0.155E-01 0.155E-01 0.472E-02 0.155E-01
21
+ -2.240 0.534E-01 0.451E-02 0.148E-01 0.148E-01 0.451E-02 0.148E-01
22
+ -2.040 0.530E-01 0.448E-02 0.147E-01 0.147E-01 0.448E-02 0.147E-01
23
+ -1.840 0.636E-01 0.522E-02 0.177E-01 0.177E-01 0.522E-02 0.177E-01
24
+ -1.640 0.679E-01 0.909E-02 0.166E-01 0.166E-01 0.909E-02 0.166E-01
25
+ -1.440 0.306E+00 0.800E-01 0.488E-01 0.488E-01 0.800E-01 0.488E-01
26
+ -1.240 0.292E+00 0.429E-01 0.687E-01 0.687E-01 0.429E-01 0.687E-01
27
+ -1.040 0.186E-01 0.473E-02 0.306E-02 0.306E-02 0.473E-02 0.306E-02
28
+ -0.840 0.503E-01 0.858E-02 0.110E-01 0.110E-01 0.858E-02 0.110E-01
29
+ -0.640 0.548E-01 0.833E-02 0.127E-01 0.127E-01 0.833E-02 0.127E-01
30
+ -0.440 0.920E-01 0.168E-01 0.195E-01 0.195E-01 0.168E-01 0.195E-01
31
+ -0.240 0.197E-01 0.287E-02 0.467E-02 0.467E-02 0.287E-02 0.467E-02
32
+ -0.040 0.204E-01 0.263E-02 0.503E-02 0.503E-02 0.263E-02 0.503E-02
33
+ 0.160 0.199E-01 0.231E-02 0.508E-02 0.508E-02 0.231E-02 0.508E-02
34
+ 0.360 0.188E-01 0.193E-02 0.498E-02 0.498E-02 0.193E-02 0.498E-02
35
+ 0.560 0.179E-01 0.163E-02 0.487E-02 0.487E-02 0.163E-02 0.487E-02
36
+ 0.760 0.170E-01 0.138E-02 0.476E-02 0.476E-02 0.138E-02 0.476E-02
37
+ 0.960 0.163E-01 0.117E-02 0.467E-02 0.467E-02 0.117E-02 0.467E-02
38
+ 1.160 0.157E-01 0.100E-02 0.458E-02 0.458E-02 0.100E-02 0.458E-02
39
+ 1.360 0.153E-01 0.861E-03 0.452E-02 0.452E-02 0.861E-03 0.452E-02
40
+ 1.560 0.150E-01 0.747E-03 0.450E-02 0.450E-02 0.747E-03 0.450E-02
41
+ 1.760 0.203E-01 0.302E-02 0.476E-02 0.476E-02 0.302E-02 0.476E-02
42
+ 1.960 0.863E-01 0.311E-01 0.804E-02 0.804E-02 0.311E-01 0.804E-02
43
+ 2.160 0.797E-01 0.264E-01 0.900E-02 0.900E-02 0.264E-01 0.900E-02
44
+ 2.360 0.934E-01 0.311E-01 0.104E-01 0.104E-01 0.311E-01 0.104E-01
45
+ 2.560 0.136E+00 0.487E-01 0.130E-01 0.130E-01 0.487E-01 0.130E-01
46
+ 2.760 0.811E-01 0.238E-01 0.111E-01 0.111E-01 0.238E-01 0.111E-01
47
+ 2.960 0.676E-01 0.177E-01 0.107E-01 0.107E-01 0.177E-01 0.107E-01
48
+ 3.160 0.583E-01 0.133E-01 0.106E-01 0.106E-01 0.133E-01 0.106E-01
49
+ 3.360 0.519E-01 0.957E-02 0.109E-01 0.109E-01 0.957E-02 0.109E-01
50
+ 3.560 0.559E-01 0.619E-02 0.145E-01 0.145E-01 0.619E-02 0.145E-01
51
+ 3.760 0.544E-01 0.626E-02 0.140E-01 0.140E-01 0.626E-02 0.140E-01
52
+ 3.960 0.577E-01 0.676E-02 0.147E-01 0.147E-01 0.676E-02 0.147E-01
53
+ 4.160 0.569E-01 0.604E-02 0.150E-01 0.150E-01 0.604E-02 0.150E-01
54
+ 4.360 0.594E-01 0.597E-02 0.158E-01 0.158E-01 0.597E-02 0.158E-01
55
+ 4.560 0.630E-01 0.590E-02 0.171E-01 0.171E-01 0.590E-02 0.171E-01
56
+ 4.760 0.677E-01 0.597E-02 0.186E-01 0.186E-01 0.597E-02 0.186E-01
57
+ 4.960 0.774E-01 0.686E-02 0.212E-01 0.212E-01 0.686E-02 0.212E-01
58
+ 5.160 0.150E+00 0.169E-01 0.387E-01 0.387E-01 0.169E-01 0.387E-01
59
+ 5.360 0.126E+00 0.881E-02 0.362E-01 0.362E-01 0.881E-02 0.362E-01
60
+ 5.560 0.119E+00 0.531E-02 0.362E-01 0.362E-01 0.531E-02 0.362E-01
61
+ 5.760 0.131E+00 0.416E-02 0.408E-01 0.408E-01 0.416E-02 0.408E-01
62
+ 5.960 0.158E+00 0.323E-02 0.506E-01 0.506E-01 0.323E-02 0.506E-01
63
+ 6.160 0.267E+00 0.211E-02 0.877E-01 0.877E-01 0.211E-02 0.877E-01
64
+ 6.360 0.173E+00 0.870E-04 0.576E-01 0.576E-01 0.870E-04 0.576E-01
65
+ 6.560 -0.225E-01 0.381E-03 -0.775E-02 -0.775E-02 0.381E-03 -0.775E-02
66
+ 6.760 0.193E+00 0.374E-01 0.393E-01 0.393E-01 0.374E-01 0.393E-01
67
+ 6.960 0.555E+00 0.120E+00 0.105E+00 0.105E+00 0.120E+00 0.105E+00
68
+ 7.160 0.265E+00 0.573E-01 0.502E-01 0.502E-01 0.573E-01 0.502E-01
69
+ 7.360 0.226E+00 0.489E-01 0.426E-01 0.426E-01 0.489E-01 0.426E-01
70
+ 7.560 0.187E+00 0.402E-01 0.355E-01 0.355E-01 0.402E-01 0.355E-01
71
+ 7.760 0.174E+00 0.351E-01 0.345E-01 0.345E-01 0.351E-01 0.345E-01
72
+ 7.960 0.312E+00 0.324E-01 0.824E-01 0.824E-01 0.324E-01 0.824E-01
73
+ 8.160 0.233E+00 0.295E-01 0.579E-01 0.579E-01 0.295E-01 0.579E-01
74
+ 8.360 0.202E+00 0.264E-01 0.497E-01 0.497E-01 0.264E-01 0.497E-01
75
+ 8.560 0.204E+00 0.259E-01 0.508E-01 0.508E-01 0.259E-01 0.508E-01
76
+ 8.760 0.395E+00 0.267E-01 0.114E+00 0.114E+00 0.267E-01 0.114E+00
77
+ 8.960 0.686E+00 0.262E-01 0.211E+00 0.211E+00 0.262E-01 0.211E+00
78
+ 9.160 0.421E+00 0.436E-01 0.111E+00 0.111E+00 0.436E-01 0.111E+00
79
+ 9.360 0.770E+00 0.124E+00 0.174E+00 0.174E+00 0.124E+00 0.174E+00
80
+ 9.560 0.860E+00 0.188E+00 0.161E+00 0.161E+00 0.188E+00 0.161E+00
81
+ 9.760 0.541E+00 0.959E-01 0.116E+00 0.116E+00 0.959E-01 0.116E+00
82
+ 9.960 0.201E+00 0.290E-01 0.477E-01 0.477E-01 0.290E-01 0.477E-01
83
+ 10.160 0.236E+00 0.360E-01 0.548E-01 0.548E-01 0.360E-01 0.548E-01
84
+ 10.360 0.279E+00 0.436E-01 0.638E-01 0.638E-01 0.436E-01 0.638E-01
85
+ 10.560 0.140E+00 0.187E-01 0.341E-01 0.341E-01 0.187E-01 0.341E-01
86
+ 10.760 0.114E+00 0.154E-01 0.279E-01 0.279E-01 0.154E-01 0.279E-01
87
+ 10.960 0.128E+00 0.196E-01 0.295E-01 0.295E-01 0.196E-01 0.295E-01
88
+ 11.160 0.143E+00 0.180E-01 0.357E-01 0.357E-01 0.180E-01 0.357E-01
89
+ 11.360 0.205E+00 0.347E-01 0.452E-01 0.452E-01 0.347E-01 0.452E-01
90
+ 11.560 0.174E+00 0.260E-01 0.406E-01 0.406E-01 0.260E-01 0.406E-01
91
+ 11.760 0.184E+00 0.296E-01 0.417E-01 0.417E-01 0.296E-01 0.417E-01
92
+ 11.960 0.496E+00 0.137E+00 0.741E-01 0.741E-01 0.137E+00 0.741E-01
93
+ 12.160 0.411E+00 0.102E+00 0.692E-01 0.692E-01 0.102E+00 0.692E-01
94
+ 12.360 0.259E+00 0.669E-01 0.417E-01 0.417E-01 0.669E-01 0.417E-01
95
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+ 48.560 0.251E-02 0.725E-03 0.352E-03 0.352E-03 0.725E-03 0.352E-03
276
+ 48.760 0.391E-02 0.104E-02 0.609E-03 0.609E-03 0.104E-02 0.609E-03
277
+ 48.960 0.249E-02 0.460E-03 0.521E-03 0.521E-03 0.460E-03 0.521E-03
278
+ 49.160 0.165E-02 0.303E-03 0.348E-03 0.348E-03 0.303E-03 0.348E-03
279
+ 49.360 0.127E-02 0.238E-03 0.265E-03 0.265E-03 0.238E-03 0.265E-03
280
+ 49.560 0.214E-02 0.293E-03 0.517E-03 0.517E-03 0.293E-03 0.517E-03
281
+ 49.760 0.162E-02 0.905E-04 0.480E-03 0.480E-03 0.905E-04 0.480E-03
282
+ 49.960 0.215E-02 0.188E-03 0.591E-03 0.591E-03 0.188E-03 0.591E-03
283
+ 50.160 0.288E-02 0.252E-03 0.792E-03 0.792E-03 0.252E-03 0.792E-03
284
+ 50.360 0.253E-02 0.258E-03 0.670E-03 0.670E-03 0.258E-03 0.670E-03
285
+ 50.560 0.194E-02 0.247E-03 0.481E-03 0.481E-03 0.247E-03 0.481E-03
286
+ 50.760 0.266E-02 0.343E-03 0.657E-03 0.657E-03 0.343E-03 0.657E-03
287
+ 50.960 0.373E-02 0.475E-03 0.928E-03 0.928E-03 0.475E-03 0.928E-03
288
+ 51.160 0.250E-02 0.334E-03 0.611E-03 0.611E-03 0.334E-03 0.611E-03
289
+ 51.360 0.375E-02 0.421E-03 0.969E-03 0.969E-03 0.421E-03 0.969E-03
290
+ 51.560 0.289E-02 0.324E-03 0.747E-03 0.747E-03 0.324E-03 0.747E-03
291
+ 51.760 0.266E-02 0.259E-03 0.713E-03 0.713E-03 0.259E-03 0.713E-03
292
+ 51.960 0.362E-02 0.353E-03 0.970E-03 0.970E-03 0.353E-03 0.970E-03
293
+ 52.160 0.346E-02 0.537E-03 0.796E-03 0.796E-03 0.537E-03 0.796E-03
294
+ 52.360 0.235E-02 0.422E-03 0.503E-03 0.503E-03 0.422E-03 0.503E-03
295
+ 52.560 0.159E-02 0.225E-03 0.381E-03 0.381E-03 0.225E-03 0.381E-03
296
+ 52.760 0.197E-02 0.265E-03 0.480E-03 0.480E-03 0.265E-03 0.480E-03
297
+ 52.960 0.154E-02 0.245E-03 0.349E-03 0.349E-03 0.245E-03 0.349E-03
298
+ 53.160 0.161E-02 0.273E-03 0.356E-03 0.356E-03 0.273E-03 0.356E-03
299
+ 53.360 0.139E-02 0.311E-03 0.257E-03 0.257E-03 0.311E-03 0.257E-03
300
+ 53.560 0.618E-03 0.117E-03 0.128E-03 0.128E-03 0.117E-03 0.128E-03
301
+ 53.760 0.116E-02 0.212E-03 0.245E-03 0.245E-03 0.212E-03 0.245E-03
302
+ 53.960 0.792E-03 0.190E-03 0.137E-03 0.137E-03 0.190E-03 0.137E-03
303
+ 54.160 0.663E-03 0.164E-03 0.111E-03 0.111E-03 0.164E-03 0.111E-03
304
+ 54.360 0.425E-03 0.251E-04 0.125E-03 0.125E-03 0.251E-04 0.125E-03
305
+ 54.560 0.198E-03 0.752E-04 0.159E-04 0.159E-04 0.752E-04 0.159E-04
306
+ 54.760 0.588E-03 0.657E-04 0.152E-03 0.152E-03 0.657E-04 0.152E-03
307
+ 54.960 0.229E-03 0.866E-04 0.187E-04 0.187E-04 0.866E-04 0.187E-04
308
+ 55.160 0.289E-03 0.297E-04 0.765E-04 0.765E-04 0.297E-04 0.765E-04
309
+ 55.360 -0.392E-04 -0.508E-05 -0.967E-05 -0.967E-05 -0.508E-05 -0.967E-05
310
+ 55.560 -0.173E-06 -0.220E-07 -0.428E-07 -0.428E-07 -0.220E-07 -0.428E-07
datasets/Si2_3d/outputs/Si2.pdos_tot ADDED
@@ -0,0 +1,310 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # E (eV) dos(E) pdos(E)
2
+ -6.040 0.227E-05 0.226E-05
3
+ -5.840 0.120E-01 0.119E-01
4
+ -5.640 0.802E+00 0.799E+00
5
+ -5.440 0.929E+00 0.926E+00
6
+ -5.240 0.495E+00 0.493E+00
7
+ -5.040 0.419E+00 0.418E+00
8
+ -4.840 0.367E+00 0.366E+00
9
+ -4.640 0.332E+00 0.331E+00
10
+ -4.440 0.307E+00 0.306E+00
11
+ -4.240 0.289E+00 0.288E+00
12
+ -4.040 0.277E+00 0.276E+00
13
+ -3.840 0.270E+00 0.269E+00
14
+ -3.640 0.271E+00 0.270E+00
15
+ -3.440 0.305E+00 0.304E+00
16
+ -3.240 0.637E+00 0.634E+00
17
+ -3.040 0.398E+00 0.396E+00
18
+ -2.840 0.309E+00 0.307E+00
19
+ -2.640 0.286E+00 0.285E+00
20
+ -2.440 0.273E+00 0.272E+00
21
+ -2.240 0.269E+00 0.268E+00
22
+ -2.040 0.276E+00 0.275E+00
23
+ -1.840 0.343E+00 0.341E+00
24
+ -1.640 0.386E+00 0.385E+00
25
+ -1.440 0.186E+01 0.186E+01
26
+ -1.240 0.179E+01 0.179E+01
27
+ -1.040 0.132E+00 0.132E+00
28
+ -0.840 0.346E+00 0.345E+00
29
+ -0.640 0.765E+00 0.763E+00
30
+ -0.440 0.110E+01 0.109E+01
31
+ -0.240 0.176E+00 0.175E+00
32
+ -0.040 0.199E+00 0.198E+00
33
+ 0.160 0.194E+00 0.193E+00
34
+ 0.360 0.184E+00 0.184E+00
35
+ 0.560 0.176E+00 0.176E+00
36
+ 0.760 0.169E+00 0.169E+00
37
+ 0.960 0.163E+00 0.163E+00
38
+ 1.160 0.159E+00 0.158E+00
39
+ 1.360 0.155E+00 0.154E+00
40
+ 1.560 0.153E+00 0.153E+00
41
+ 1.760 0.194E+00 0.193E+00
42
+ 1.960 0.699E+00 0.696E+00
43
+ 2.160 0.665E+00 0.662E+00
44
+ 2.360 0.785E+00 0.781E+00
45
+ 2.560 0.115E+01 0.115E+01
46
+ 2.760 0.775E+00 0.772E+00
47
+ 2.960 0.717E+00 0.715E+00
48
+ 3.160 0.719E+00 0.716E+00
49
+ 3.360 0.943E+00 0.940E+00
50
+ 3.560 0.211E+01 0.211E+01
51
+ 3.760 0.989E+00 0.986E+00
52
+ 3.960 0.916E+00 0.913E+00
53
+ 4.160 0.786E+00 0.783E+00
54
+ 4.360 0.755E+00 0.752E+00
55
+ 4.560 0.749E+00 0.746E+00
56
+ 4.760 0.767E+00 0.764E+00
57
+ 4.960 0.864E+00 0.860E+00
58
+ 5.160 0.183E+01 0.183E+01
59
+ 5.360 0.129E+01 0.128E+01
60
+ 5.560 0.106E+01 0.106E+01
61
+ 5.760 0.108E+01 0.107E+01
62
+ 5.960 0.122E+01 0.121E+01
63
+ 6.160 0.192E+01 0.190E+01
64
+ 6.360 0.120E+01 0.119E+01
65
+ 6.560 -0.166E+00 -0.165E+00
66
+ 6.760 0.537E+00 0.529E+00
67
+ 6.960 0.152E+01 0.150E+01
68
+ 7.160 0.746E+00 0.737E+00
69
+ 7.360 0.647E+00 0.640E+00
70
+ 7.560 0.549E+00 0.543E+00
71
+ 7.760 0.533E+00 0.527E+00
72
+ 7.960 0.113E+01 0.111E+01
73
+ 8.160 0.827E+00 0.818E+00
74
+ 8.360 0.725E+00 0.717E+00
75
+ 8.560 0.750E+00 0.742E+00
76
+ 8.760 0.157E+01 0.155E+01
77
+ 8.960 0.278E+01 0.275E+01
78
+ 9.160 0.156E+01 0.154E+01
79
+ 9.360 0.268E+01 0.265E+01
80
+ 9.560 0.272E+01 0.269E+01
81
+ 9.760 0.180E+01 0.178E+01
82
+ 9.960 0.697E+00 0.687E+00
83
+ 10.160 0.129E+01 0.127E+01
84
+ 10.360 0.116E+01 0.115E+01
85
+ 10.560 0.677E+00 0.666E+00
86
+ 10.760 0.600E+00 0.590E+00
87
+ 10.960 0.664E+00 0.652E+00
88
+ 11.160 0.567E+00 0.559E+00
89
+ 11.360 0.804E+00 0.793E+00
90
+ 11.560 0.671E+00 0.660E+00
91
+ 11.760 0.692E+00 0.680E+00
92
+ 11.960 0.150E+01 0.147E+01
93
+ 12.160 0.116E+01 0.114E+01
94
+ 12.360 0.784E+00 0.771E+00
95
+ 12.560 0.973E+00 0.956E+00
96
+ 12.760 0.786E+00 0.772E+00
97
+ 12.960 0.175E+01 0.172E+01
98
+ 13.160 0.142E+01 0.139E+01
99
+ 13.360 0.210E+01 0.205E+01
100
+ 13.560 0.191E+01 0.187E+01
101
+ 13.760 0.105E+01 0.104E+01
102
+ 13.960 0.104E+01 0.102E+01
103
+ 14.160 0.170E+01 0.165E+01
104
+ 14.360 0.142E+01 0.130E+01
105
+ 14.560 0.146E+01 0.809E+00
106
+ 14.760 0.999E+00 0.721E+00
107
+ 14.960 0.984E+00 0.758E+00
108
+ 15.160 0.974E+00 0.777E+00
109
+ 15.360 0.121E+01 0.100E+01
110
+ 15.560 0.127E+01 0.105E+01
111
+ 15.760 0.111E+01 0.101E+01
112
+ 15.960 0.120E+01 0.110E+01
113
+ 16.160 0.130E+01 0.120E+01
114
+ 16.360 0.111E+01 0.102E+01
115
+ 16.560 0.276E+01 0.263E+01
116
+ 16.760 0.113E+01 0.104E+01
117
+ 16.960 0.878E+00 0.706E+00
118
+ 17.160 0.116E+01 0.101E+01
119
+ 17.360 0.115E+01 0.941E+00
120
+ 17.560 0.298E+01 0.265E+01
121
+ 17.760 0.224E+01 0.202E+01
122
+ 17.960 0.161E+01 0.141E+01
123
+ 18.160 0.138E+01 0.119E+01
124
+ 18.360 0.152E+01 0.134E+01
125
+ 18.560 0.159E+01 0.142E+01
126
+ 18.760 0.146E+01 0.128E+01
127
+ 18.960 0.162E+01 0.144E+01
128
+ 19.160 0.190E+01 0.173E+01
129
+ 19.360 0.177E+01 0.157E+01
130
+ 19.560 0.108E+01 0.884E+00
131
+ 19.760 0.200E+01 0.158E+01
132
+ 19.960 0.133E+01 0.102E+01
133
+ 20.160 0.120E+01 0.999E+00
134
+ 20.360 0.131E+01 0.107E+01
135
+ 20.560 0.115E+01 0.950E+00
136
+ 20.760 0.109E+01 0.892E+00
137
+ 20.960 0.102E+01 0.892E+00
138
+ 21.160 0.622E+00 0.508E+00
139
+ 21.360 0.879E+00 0.695E+00
140
+ 21.560 0.721E+00 0.556E+00
141
+ 21.760 0.823E+00 0.651E+00
142
+ 21.960 0.118E+01 0.587E+00
143
+ 22.160 0.112E+01 0.660E+00
144
+ 22.360 0.987E+00 0.610E+00
145
+ 22.560 0.876E+00 0.547E+00
146
+ 22.760 0.153E+01 0.954E+00
147
+ 22.960 0.150E+01 0.862E+00
148
+ 23.160 0.138E+01 0.797E+00
149
+ 23.360 0.137E+01 0.759E+00
150
+ 23.560 0.129E+01 0.684E+00
151
+ 23.760 0.141E+01 0.716E+00
152
+ 23.960 0.135E+01 0.718E+00
153
+ 24.160 0.129E+01 0.673E+00
154
+ 24.360 0.147E+01 0.743E+00
155
+ 24.560 0.136E+01 0.660E+00
156
+ 24.760 0.156E+01 0.705E+00
157
+ 24.960 0.186E+01 0.785E+00
158
+ 25.160 0.173E+01 0.740E+00
159
+ 25.360 0.161E+01 0.633E+00
160
+ 25.560 0.143E+01 0.482E+00
161
+ 25.760 0.990E+00 0.453E+00
162
+ 25.960 0.110E+01 0.527E+00
163
+ 26.160 0.211E+01 0.558E+00
164
+ 26.360 0.176E+01 0.516E+00
165
+ 26.560 0.112E+01 0.519E+00
166
+ 26.760 0.193E+01 0.941E+00
167
+ 26.960 0.152E+01 0.776E+00
168
+ 27.160 0.172E+01 0.840E+00
169
+ 27.360 0.216E+01 0.912E+00
170
+ 27.560 0.156E+01 0.716E+00
171
+ 27.760 0.151E+01 0.693E+00
172
+ 27.960 0.186E+01 0.795E+00
173
+ 28.160 0.202E+01 0.857E+00
174
+ 28.360 0.202E+01 0.848E+00
175
+ 28.560 0.173E+01 0.710E+00
176
+ 28.760 0.164E+01 0.629E+00
177
+ 28.960 0.132E+01 0.443E+00
178
+ 29.160 0.149E+01 0.486E+00
179
+ 29.360 0.188E+01 0.604E+00
180
+ 29.560 0.240E+01 0.641E+00
181
+ 29.760 0.133E+01 0.580E+00
182
+ 29.960 0.148E+01 0.572E+00
183
+ 30.160 0.137E+01 0.561E+00
184
+ 30.360 0.254E+01 0.146E+01
185
+ 30.560 0.254E+01 0.156E+01
186
+ 30.760 0.115E+01 0.539E+00
187
+ 30.960 0.593E+00 0.804E-01
188
+ 31.160 0.676E+00 0.164E+00
189
+ 31.360 0.714E+00 0.161E+00
190
+ 31.560 0.717E+00 0.186E+00
191
+ 31.760 0.839E+00 0.222E+00
192
+ 31.960 0.161E+01 0.312E+00
193
+ 32.160 0.167E+01 0.416E+00
194
+ 32.360 0.134E+01 0.226E+00
195
+ 32.560 0.120E+01 0.437E+00
196
+ 32.760 0.245E+01 0.147E+01
197
+ 32.960 0.187E+01 0.950E+00
198
+ 33.160 0.249E+01 0.110E+01
199
+ 33.360 0.245E+01 0.120E+01
200
+ 33.560 0.274E+01 0.139E+01
201
+ 33.760 0.210E+01 0.134E+01
202
+ 33.960 0.835E+00 0.171E+00
203
+ 34.160 0.837E+00 0.311E+00
204
+ 34.360 0.130E+01 0.483E+00
205
+ 34.560 0.151E+01 0.659E+00
206
+ 34.760 0.137E+01 0.395E+00
207
+ 34.960 0.124E+01 0.290E+00
208
+ 35.160 0.122E+01 0.124E+00
209
+ 35.360 0.106E+01 0.989E-01
210
+ 35.560 0.684E+00 0.871E-01
211
+ 35.760 0.105E+01 0.117E+00
212
+ 35.960 0.176E+01 0.175E+00
213
+ 36.160 0.280E+01 0.194E+00
214
+ 36.360 0.290E+01 0.383E+00
215
+ 36.560 0.341E+01 0.628E+00
216
+ 36.760 0.196E+01 0.178E+00
217
+ 36.960 0.188E+01 0.136E+00
218
+ 37.160 0.157E+01 0.110E+00
219
+ 37.360 0.154E+01 0.120E+00
220
+ 37.560 0.145E+01 0.118E+00
221
+ 37.760 0.115E+01 0.545E-01
222
+ 37.960 0.132E+01 0.743E-01
223
+ 38.160 0.117E+01 0.625E-01
224
+ 38.360 0.978E+00 0.545E-01
225
+ 38.560 0.980E+00 0.582E-01
226
+ 38.760 0.106E+01 0.624E-01
227
+ 38.960 0.916E+00 0.627E-01
228
+ 39.160 0.112E+01 0.513E-01
229
+ 39.360 0.775E+00 0.481E-01
230
+ 39.560 0.142E+01 0.644E-01
231
+ 39.760 0.169E+01 0.813E-01
232
+ 39.960 0.129E+01 0.784E-01
233
+ 40.160 0.162E+01 0.817E-01
234
+ 40.360 0.151E+01 0.570E-01
235
+ 40.560 0.159E+01 0.803E-01
236
+ 40.760 0.110E+01 0.460E-01
237
+ 40.960 0.106E+01 0.246E-01
238
+ 41.160 0.182E+01 0.364E-01
239
+ 41.360 0.129E+01 0.253E-01
240
+ 41.560 0.279E+01 0.622E-01
241
+ 41.760 0.211E+01 0.415E-01
242
+ 41.960 0.159E+01 0.283E-01
243
+ 42.160 0.297E+01 0.444E-01
244
+ 42.360 0.191E+01 0.259E-01
245
+ 42.560 0.184E+01 0.309E-01
246
+ 42.760 0.196E+01 0.312E-01
247
+ 42.960 0.181E+01 0.304E-01
248
+ 43.160 0.160E+01 0.238E-01
249
+ 43.360 0.251E+01 0.326E-01
250
+ 43.560 0.257E+01 0.330E-01
251
+ 43.760 0.245E+01 0.279E-01
252
+ 43.960 0.228E+01 0.216E-01
253
+ 44.160 0.169E+01 0.161E-01
254
+ 44.360 0.121E+01 0.943E-02
255
+ 44.560 0.125E+01 0.114E-01
256
+ 44.760 0.149E+01 0.122E-01
257
+ 44.960 0.129E+01 0.112E-01
258
+ 45.160 0.209E+01 0.182E-01
259
+ 45.360 0.274E+01 0.185E-01
260
+ 45.560 0.278E+01 0.241E-01
261
+ 45.760 0.268E+01 0.230E-01
262
+ 45.960 0.218E+01 0.127E-01
263
+ 46.160 0.161E+01 0.114E-01
264
+ 46.360 0.160E+01 0.126E-01
265
+ 46.560 0.186E+01 0.110E-01
266
+ 46.760 0.255E+01 0.145E-01
267
+ 46.960 0.208E+01 0.121E-01
268
+ 47.160 0.191E+01 0.121E-01
269
+ 47.360 0.177E+01 0.130E-01
270
+ 47.560 0.174E+01 0.126E-01
271
+ 47.760 0.218E+01 0.184E-01
272
+ 47.960 0.194E+01 0.534E-02
273
+ 48.160 0.164E+01 0.416E-02
274
+ 48.360 0.185E+01 0.481E-02
275
+ 48.560 0.280E+01 0.675E-02
276
+ 48.760 0.456E+01 0.109E-01
277
+ 48.960 0.190E+01 0.576E-02
278
+ 49.160 0.195E+01 0.437E-02
279
+ 49.360 0.234E+01 0.364E-02
280
+ 49.560 0.366E+01 0.556E-02
281
+ 49.760 0.151E+01 0.435E-02
282
+ 49.960 0.172E+01 0.560E-02
283
+ 50.160 0.282E+01 0.735E-02
284
+ 50.360 0.155E+01 0.591E-02
285
+ 50.560 0.130E+01 0.468E-02
286
+ 50.760 0.161E+01 0.664E-02
287
+ 50.960 0.225E+01 0.932E-02
288
+ 51.160 0.247E+01 0.773E-02
289
+ 51.360 0.187E+01 0.836E-02
290
+ 51.560 0.138E+01 0.639E-02
291
+ 51.760 0.115E+01 0.617E-02
292
+ 51.960 0.142E+01 0.835E-02
293
+ 52.160 0.130E+01 0.812E-02
294
+ 52.360 0.782E+00 0.533E-02
295
+ 52.560 0.690E+00 0.369E-02
296
+ 52.760 0.870E+00 0.453E-02
297
+ 52.960 0.558E+00 0.346E-02
298
+ 53.160 0.580E+00 0.377E-02
299
+ 53.360 0.546E+00 0.322E-02
300
+ 53.560 0.196E+00 0.142E-02
301
+ 53.760 0.413E+00 0.270E-02
302
+ 53.960 0.259E+00 0.182E-02
303
+ 54.160 0.210E+00 0.158E-02
304
+ 54.360 0.850E-01 0.955E-03
305
+ 54.560 0.612E-01 0.474E-03
306
+ 54.760 0.129E+00 0.139E-02
307
+ 54.960 0.731E-01 0.530E-03
308
+ 55.160 0.317E-01 0.623E-03
309
+ 55.360 -0.517E-02 -0.853E-04
310
+ 55.560 -0.225E-04 -0.375E-06
datasets/Si2_3d/outputs/Si2.projwfc_up ADDED
The diff for this file is too large to render. See raw diff
 
datasets/Si2_3d/outputs/bands.out ADDED
The diff for this file is too large to render. See raw diff
 
datasets/Si2_3d/outputs/mlwf/Si2.chk ADDED
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datasets/Si2_3d/outputs/mlwf/Si2_band.dat ADDED
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datasets/Si2_3d/outputs/mlwf/Si2_band.gnu ADDED
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datasets/Si2_3d/outputs/mlwf/Si2_band.kpt ADDED
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datasets/Si2_3d/outputs/nscf.out ADDED
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1
+
2
+ Program PW2WANNIER v.7.5 starts on 4Mar2026 at 12: 9:19
3
+ Git branch: develop
4
+ Last git commit: f5001f725157df52f9a71f458ba4b8a7ce59c838
5
+ Last git commit date: Mon Feb 2 13:58:59 2026 +0000
6
+ Last git commit subject: Merge branch 'addusddens_opt_rebased' into 'develo
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
+ 3317 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
+
30
+ IMPORTANT: XC functional enforced from input :
31
+ Exchange-correlation= PBE
32
+ ( 1 4 3 4 0 0 0)
33
+ Any further DFT definition will be discarded
34
+ Please, verify this is what you really want
35
+
36
+
37
+ Parallelization info
38
+ --------------------
39
+ sticks: dense smooth PW G-vecs: dense smooth PW
40
+ Min 106 90 30 2078 1578 302
41
+ Max 109 91 31 2079 1579 304
42
+ Sum 859 721 241 16625 12627 2421
43
+
44
+ Using Slab Decomposition
45
+
46
+ Reading collected, re-writing distributed wavefunctions
47
+
48
+ Spin CASE ( default = unpolarized )
49
+
50
+ Wannier mode is: standalone
51
+
52
+ -----------------
53
+ *** Reading nnkp
54
+ -----------------
55
+
56
+ Checking info from wannier.nnkp file
57
+
58
+ - Real lattice is ok
59
+ - Reciprocal lattice is ok
60
+ - K-points are ok
61
+ - Number of wannier functions is ok ( 18)
62
+ - All guiding functions are given
63
+
64
+ Projections:
65
+
66
+ Reading data about k-point neighbours
67
+
68
+ All neighbours are found
69
+
70
+ Opening pp-files
71
+
72
+
73
+ -------------------------------------
74
+ *** Compute A with atomic projectors
75
+ -------------------------------------
76
+
77
+ Use atomic projectors from UPF
78
+
79
+ (read from pseudopotential files):
80
+
81
+ state # 1: atom 1 (Si ), wfc 1 (l=0 m= 1)
82
+ state # 2: atom 1 (Si ), wfc 2 (l=1 m= 1)
83
+ state # 3: atom 1 (Si ), wfc 2 (l=1 m= 2)
84
+ state # 4: atom 1 (Si ), wfc 2 (l=1 m= 3)
85
+ state # 5: atom 1 (Si ), wfc 3 (l=2 m= 1)
86
+ state # 6: atom 1 (Si ), wfc 3 (l=2 m= 2)
87
+ state # 7: atom 1 (Si ), wfc 3 (l=2 m= 3)
88
+ state # 8: atom 1 (Si ), wfc 3 (l=2 m= 4)
89
+ state # 9: atom 1 (Si ), wfc 3 (l=2 m= 5)
90
+ state # 10: atom 2 (Si ), wfc 1 (l=0 m= 1)
91
+ state # 11: atom 2 (Si ), wfc 2 (l=1 m= 1)
92
+ state # 12: atom 2 (Si ), wfc 2 (l=1 m= 2)
93
+ state # 13: atom 2 (Si ), wfc 2 (l=1 m= 3)
94
+ state # 14: atom 2 (Si ), wfc 3 (l=2 m= 1)
95
+ state # 15: atom 2 (Si ), wfc 3 (l=2 m= 2)
96
+ state # 16: atom 2 (Si ), wfc 3 (l=2 m= 3)
97
+ state # 17: atom 2 (Si ), wfc 3 (l=2 m= 4)
98
+ state # 18: atom 2 (Si ), wfc 3 (l=2 m= 5)
99
+
100
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
101
+ a serial algorithm will be used
102
+
103
+
104
+ Problem Sizes
105
+ n_proj = 18
106
+ natomwfc = 18
107
+ num_bands = 40
108
+ nbnd = 40
109
+ nkstot = 729
110
+ npwx = 211
111
+ nkb = 36
112
+
113
+ Number of local k points = 729
114
+ 1 2 3 4 5 6 7 8 9 10
115
+ 11 12 13 14 15 16 17 18 19 20
116
+ 21 22 23 24 25 26 27 28 29 30
117
+ 31 32 33 34 35 36 37 38 39 40
118
+ 41 42 43 44 45 46 47 48 49 50
119
+ 51 52 53 54 55 56 57 58 59 60
120
+ 61 62 63 64 65 66 67 68 69 70
121
+ 71 72 73 74 75 76 77 78 79 80
122
+ 81 82 83 84 85 86 87 88 89 90
123
+ 91 92 93 94 95 96 97 98 99 100
124
+ 101 102 103 104 105 106 107 108 109 110
125
+ 111 112 113 114 115 116 117 118 119 120
126
+ 121 122 123 124 125 126 127 128 129 130
127
+ 131 132 133 134 135 136 137 138 139 140
128
+ 141 142 143 144 145 146 147 148 149 150
129
+ 151 152 153 154 155 156 157 158 159 160
130
+ 161 162 163 164 165 166 167 168 169 170
131
+ 171 172 173 174 175 176 177 178 179 180
132
+ 181 182 183 184 185 186 187 188 189 190
133
+ 191 192 193 194 195 196 197 198 199 200
134
+ 201 202 203 204 205 206 207 208 209 210
135
+ 211 212 213 214 215 216 217 218 219 220
136
+ 221 222 223 224 225 226 227 228 229 230
137
+ 231 232 233 234 235 236 237 238 239 240
138
+ 241 242 243 244 245 246 247 248 249 250
139
+ 251 252 253 254 255 256 257 258 259 260
140
+ 261 262 263 264 265 266 267 268 269 270
141
+ 271 272 273 274 275 276 277 278 279 280
142
+ 281 282 283 284 285 286 287 288 289 290
143
+ 291 292 293 294 295 296 297 298 299 300
144
+ 301 302 303 304 305 306 307 308 309 310
145
+ 311 312 313 314 315 316 317 318 319 320
146
+ 321 322 323 324 325 326 327 328 329 330
147
+ 331 332 333 334 335 336 337 338 339 340
148
+ 341 342 343 344 345 346 347 348 349 350
149
+ 351 352 353 354 355 356 357 358 359 360
150
+ 361 362 363 364 365 366 367 368 369 370
151
+ 371 372 373 374 375 376 377 378 379 380
152
+ 381 382 383 384 385 386 387 388 389 390
153
+ 391 392 393 394 395 396 397 398 399 400
154
+ 401 402 403 404 405 406 407 408 409 410
155
+ 411 412 413 414 415 416 417 418 419 420
156
+ 421 422 423 424 425 426 427 428 429 430
157
+ 431 432 433 434 435 436 437 438 439 440
158
+ 441 442 443 444 445 446 447 448 449 450
159
+ 451 452 453 454 455 456 457 458 459 460
160
+ 461 462 463 464 465 466 467 468 469 470
161
+ 471 472 473 474 475 476 477 478 479 480
162
+ 481 482 483 484 485 486 487 488 489 490
163
+ 491 492 493 494 495 496 497 498 499 500
164
+ 501 502 503 504 505 506 507 508 509 510
165
+ 511 512 513 514 515 516 517 518 519 520
166
+ 521 522 523 524 525 526 527 528 529 530
167
+ 531 532 533 534 535 536 537 538 539 540
168
+ 541 542 543 544 545 546 547 548 549 550
169
+ 551 552 553 554 555 556 557 558 559 560
170
+ 561 562 563 564 565 566 567 568 569 570
171
+ 571 572 573 574 575 576 577 578 579 580
172
+ 581 582 583 584 585 586 587 588 589 590
173
+ 591 592 593 594 595 596 597 598 599 600
174
+ 601 602 603 604 605 606 607 608 609 610
175
+ 611 612 613 614 615 616 617 618 619 620
176
+ 621 622 623 624 625 626 627 628 629 630
177
+ 631 632 633 634 635 636 637 638 639 640
178
+ 641 642 643 644 645 646 647 648 649 650
179
+ 651 652 653 654 655 656 657 658 659 660
180
+ 661 662 663 664 665 666 667 668 669 670
181
+ 671 672 673 674 675 676 677 678 679 680
182
+ 681 682 683 684 685 686 687 688 689 690
183
+ 691 692 693 694 695 696 697 698 699 700
184
+ 701 702 703 704 705 706 707 708 709 710
185
+ 711 712 713 714 715 716 717 718 719 720
186
+ 721 722 723 724 725 726 727 728 729
187
+
188
+
189
+ AMN calculated
190
+
191
+ ---------------
192
+ *** Compute M
193
+ ---------------
194
+
195
+ Number of local k points = 729
196
+ 1 2 3 4 5 6 7 8 9 10
197
+ 11 12 13 14 15 16 17 18 19 20
198
+ 21 22 23 24 25 26 27 28 29 30
199
+ 31 32 33 34 35 36 37 38 39 40
200
+ 41 42 43 44 45 46 47 48 49 50
201
+ 51 52 53 54 55 56 57 58 59 60
202
+ 61 62 63 64 65 66 67 68 69 70
203
+ 71 72 73 74 75 76 77 78 79 80
204
+ 81 82 83 84 85 86 87 88 89 90
205
+ 91 92 93 94 95 96 97 98 99 100
206
+ 101 102 103 104 105 106 107 108 109 110
207
+ 111 112 113 114 115 116 117 118 119 120
208
+ 121 122 123 124 125 126 127 128 129 130
209
+ 131 132 133 134 135 136 137 138 139 140
210
+ 141 142 143 144 145 146 147 148 149 150
211
+ 151 152 153 154 155 156 157 158 159 160
212
+ 161 162 163 164 165 166 167 168 169 170
213
+ 171 172 173 174 175 176 177 178 179 180
214
+ 181 182 183 184 185 186 187 188 189 190
215
+ 191 192 193 194 195 196 197 198 199 200
216
+ 201 202 203 204 205 206 207 208 209 210
217
+ 211 212 213 214 215 216 217 218 219 220
218
+ 221 222 223 224 225 226 227 228 229 230
219
+ 231 232 233 234 235 236 237 238 239 240
220
+ 241 242 243 244 245 246 247 248 249 250
221
+ 251 252 253 254 255 256 257 258 259 260
222
+ 261 262 263 264 265 266 267 268 269 270
223
+ 271 272 273 274 275 276 277 278 279 280
224
+ 281 282 283 284 285 286 287 288 289 290
225
+ 291 292 293 294 295 296 297 298 299 300
226
+ 301 302 303 304 305 306 307 308 309 310
227
+ 311 312 313 314 315 316 317 318 319 320
228
+ 321 322 323 324 325 326 327 328 329 330
229
+ 331 332 333 334 335 336 337 338 339 340
230
+ 341 342 343 344 345 346 347 348 349 350
231
+ 351 352 353 354 355 356 357 358 359 360
232
+ 361 362 363 364 365 366 367 368 369 370
233
+ 371 372 373 374 375 376 377 378 379 380
234
+ 381 382 383 384 385 386 387 388 389 390
235
+ 391 392 393 394 395 396 397 398 399 400
236
+ 401 402 403 404 405 406 407 408 409 410
237
+ 411 412 413 414 415 416 417 418 419 420
238
+ 421 422 423 424 425 426 427 428 429 430
239
+ 431 432 433 434 435 436 437 438 439 440
240
+ 441 442 443 444 445 446 447 448 449 450
241
+ 451 452 453 454 455 456 457 458 459 460
242
+ 461 462 463 464 465 466 467 468 469 470
243
+ 471 472 473 474 475 476 477 478 479 480
244
+ 481 482 483 484 485 486 487 488 489 490
245
+ 491 492 493 494 495 496 497 498 499 500
246
+ 501 502 503 504 505 506 507 508 509 510
247
+ 511 512 513 514 515 516 517 518 519 520
248
+ 521 522 523 524 525 526 527 528 529 530
249
+ 531 532 533 534 535 536 537 538 539 540
250
+ 541 542 543 544 545 546 547 548 549 550
251
+ 551 552 553 554 555 556 557 558 559 560
252
+ 561 562 563 564 565 566 567 568 569 570
253
+ 571 572 573 574 575 576 577 578 579 580
254
+ 581 582 583 584 585 586 587 588 589 590
255
+ 591 592 593 594 595 596 597 598 599 600
256
+ 601 602 603 604 605 606 607 608 609 610
257
+ 611 612 613 614 615 616 617 618 619 620
258
+ 621 622 623 624 625 626 627 628 629 630
259
+ 631 632 633 634 635 636 637 638 639 640
260
+ 641 642 643 644 645 646 647 648 649 650
261
+ 651 652 653 654 655 656 657 658 659 660
262
+ 661 662 663 664 665 666 667 668 669 670
263
+ 671 672 673 674 675 676 677 678 679 680
264
+ 681 682 683 684 685 686 687 688 689 690
265
+ 691 692 693 694 695 696 697 698 699 700
266
+ 701 702 703 704 705 706 707 708 709 710
267
+ 711 712 713 714 715 716 717 718 719 720
268
+ 721 722 723 724 725 726 727 728 729
269
+ MMN calculated
270
+
271
+ -----------------------------------
272
+ *** Orbital terms are not computed
273
+ -----------------------------------
274
+
275
+ -----------------------------------
276
+ *** SHC terms are not computed
277
+ -----------------------------------
278
+
279
+ ----------------
280
+ *** Write bands
281
+ ----------------
282
+
283
+
284
+ -----------------------------
285
+ *** Plot info is not printed
286
+ -----------------------------
287
+
288
+ -----------------------------
289
+ *** Parity info is not printed
290
+ -----------------------------
291
+
292
+ ------------
293
+ *** Stop pp
294
+ ------------
295
+
296
+
297
+ init_pw2wan : 1.32s CPU 1.48s WALL ( 1 calls)
298
+ compute_amn : 0.89s CPU 0.97s WALL ( 1 calls)
299
+ compute_mmn : 27.98s CPU 28.77s WALL ( 1 calls)
300
+
301
+ Internal routines:
302
+ compute_u_kb : 6.36s CPU 6.59s WALL ( 5832 calls)
303
+
304
+ PW2WANNIER : 30.22s CPU 31.25s WALL
305
+
306
+
307
+ This run was terminated on: 12: 9:51 4Mar2026
308
+
309
+ =------------------------------------------------------------------------------=
310
+ JOB DONE.
311
+ =------------------------------------------------------------------------------=
312
+
datasets/Si2_3d/outputs/proj.out ADDED
The diff for this file is too large to render. See raw diff
 
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+ size 558571
datasets/Si2_3d/outputs/scf.out ADDED
@@ -0,0 +1,1316 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ Program PWSCF v.7.5 starts on 4Mar2026 at 11:43:27
3
+ Git branch: develop
4
+ Last git commit: f5001f725157df52f9a71f458ba4b8a7ce59c838-dirty
5
+ Last git commit date: Mon Feb 2 13:58:59 2026 +0000
6
+ Last git commit subject: Merge branch 'addusddens_opt_rebased' into 'develo
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
+ 3806 MiB available memory on the printing compute node when the environment starts
21
+
22
+ Reading input from scf.in
23
+
24
+ Current dimensions of program PWSCF are:
25
+ Max number of different atomic species (ntypx) = 10
26
+ Max number of k-points (npk) = 40000
27
+ Max angular momentum in pseudopotentials (lmaxx) = 4
28
+ Message from routine setup:
29
+ using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
30
+
31
+ K-points division: npool = 4
32
+ R & G space division: proc/nbgrp/npool/nimage = 2
33
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
34
+ a serial algorithm will be used
35
+
36
+
37
+ Parallelization info
38
+ --------------------
39
+ sticks: dense smooth PW G-vecs: dense smooth PW
40
+ Min 428 360 105 8312 6313 1054
41
+ Max 431 361 106 8313 6314 1055
42
+ Sum 859 721 211 16625 12627 2109
43
+
44
+ Using Slab Decomposition
45
+
46
+
47
+
48
+ bravais-lattice index = 0
49
+ lattice parameter (alat) = 7.2125 a.u.
50
+ unit-cell volume = 265.3020 (a.u.)^3
51
+ number of atoms/cell = 2
52
+ number of atomic types = 1
53
+ number of electrons = 8.00
54
+ number of Kohn-Sham states= 8
55
+ kinetic-energy cutoff = 50.0000 Ry
56
+ charge density cutoff = 240.0000 Ry
57
+ scf convergence threshold = 1.0E-07
58
+ mixing beta = 0.4000
59
+ number of iterations used = 8 plain mixing
60
+ Exchange-correlation= PBE
61
+ ( 1 4 3 4 0 0 0)
62
+
63
+ celldm(1)= 7.212489 celldm(2)= 0.000000 celldm(3)= 0.000000
64
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
65
+
66
+ crystal axes: (cart. coord. in units of alat)
67
+ a(1) = ( 0.000000 0.707107 0.707107 )
68
+ a(2) = ( 0.707107 0.000000 0.707107 )
69
+ a(3) = ( 0.707107 0.707107 0.000000 )
70
+
71
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
72
+ b(1) = ( -0.707107 0.707107 0.707107 )
73
+ b(2) = ( 0.707107 -0.707107 0.707107 )
74
+ b(3) = ( 0.707107 0.707107 -0.707107 )
75
+
76
+
77
+ PseudoPot. # 1 for Si read from file:
78
+ pseudo/Si.spd.UPF
79
+ MD5 check sum: 6ee982d17eadeb9ae9134215d6fd3858
80
+ Pseudo is Ultrasoft + core correction, Zval = 4.0
81
+ Generated using 'atomic' code by A. Dal Corso v.6.8
82
+ Using radial grid of 1141 points, 6 beta functions with:
83
+ l(1) = 0
84
+ l(2) = 0
85
+ l(3) = 1
86
+ l(4) = 1
87
+ l(5) = 2
88
+ l(6) = 2
89
+ Q(r) pseudized with 0 coefficients
90
+
91
+
92
+ atomic species valence mass pseudopotential
93
+ Si 4.00 28.08500 Si( 1.00)
94
+
95
+ 48 Sym. Ops., with inversion, found (24 have fractional translation)
96
+
97
+
98
+ s frac. trans.
99
+
100
+ isym = 1 identity
101
+
102
+ cryst. s( 1) = ( 1 0 0 )
103
+ ( 0 1 0 )
104
+ ( 0 0 1 )
105
+
106
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
107
+ ( 0.0000000 1.0000000 0.0000000 )
108
+ ( 0.0000000 0.0000000 1.0000000 )
109
+
110
+
111
+ isym = 2 180 deg rotation - cart. axis [0,0,1]
112
+
113
+ cryst. s( 2) = ( 0 1 -1 )
114
+ ( 1 0 -1 )
115
+ ( 0 0 -1 )
116
+
117
+ cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
118
+ ( 0.0000000 -1.0000000 0.0000000 )
119
+ ( 0.0000000 0.0000000 1.0000000 )
120
+
121
+
122
+ isym = 3 180 deg rotation - cart. axis [0,1,0]
123
+
124
+ cryst. s( 3) = ( 0 -1 1 )
125
+ ( 0 -1 0 )
126
+ ( 1 -1 0 )
127
+
128
+ cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
129
+ ( 0.0000000 1.0000000 0.0000000 )
130
+ ( 0.0000000 0.0000000 -1.0000000 )
131
+
132
+
133
+ isym = 4 180 deg rotation - cart. axis [1,0,0]
134
+
135
+ cryst. s( 4) = ( -1 0 0 )
136
+ ( -1 0 1 )
137
+ ( -1 1 0 )
138
+
139
+ cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
140
+ ( 0.0000000 -1.0000000 0.0000000 )
141
+ ( 0.0000000 0.0000000 -1.0000000 )
142
+
143
+
144
+ isym = 5 180 deg rotation - cart. axis [1,1,0]
145
+
146
+ cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 )
147
+ ( 0 -1 1 ) ( -0.2500000 )
148
+ ( 0 0 1 ) ( -0.2500000 )
149
+
150
+ cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 )
151
+ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
152
+ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
153
+
154
+
155
+ isym = 6 180 deg rotation - cart. axis [1,-1,0]
156
+
157
+ cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 )
158
+ ( -1 0 0 ) ( -0.2500000 )
159
+ ( 0 0 -1 ) ( -0.2500000 )
160
+
161
+ cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 )
162
+ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
163
+ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
164
+
165
+
166
+ isym = 7 90 deg rotation - cart. axis [0,0,-1]
167
+
168
+ cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 )
169
+ ( 0 1 -1 ) ( -0.2500000 )
170
+ ( -1 1 0 ) ( -0.2500000 )
171
+
172
+ cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 )
173
+ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
174
+ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
175
+
176
+
177
+ isym = 8 90 deg rotation - cart. axis [0,0,1]
178
+
179
+ cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 )
180
+ ( 1 0 0 ) ( -0.2500000 )
181
+ ( 1 -1 0 ) ( -0.2500000 )
182
+
183
+ cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 )
184
+ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
185
+ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
186
+
187
+
188
+ isym = 9 180 deg rotation - cart. axis [1,0,1]
189
+
190
+ cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 )
191
+ ( 0 1 0 ) ( -0.2500000 )
192
+ ( 0 1 -1 ) ( -0.2500000 )
193
+
194
+ cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 )
195
+ ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
196
+ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
197
+
198
+
199
+ isym = 10 180 deg rotation - cart. axis [-1,0,1]
200
+
201
+ cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 )
202
+ ( 0 -1 0 ) ( -0.2500000 )
203
+ ( -1 0 0 ) ( -0.2500000 )
204
+
205
+ cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 )
206
+ ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
207
+ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
208
+
209
+
210
+ isym = 11 90 deg rotation - cart. axis [0,1,0]
211
+
212
+ cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 )
213
+ ( -1 0 1 ) ( -0.2500000 )
214
+ ( 0 -1 1 ) ( -0.2500000 )
215
+
216
+ cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 )
217
+ ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
218
+ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
219
+
220
+
221
+ isym = 12 90 deg rotation - cart. axis [0,-1,0]
222
+
223
+ cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 )
224
+ ( 1 0 -1 ) ( -0.2500000 )
225
+ ( 1 0 0 ) ( -0.2500000 )
226
+
227
+ cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 )
228
+ ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
229
+ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
230
+
231
+
232
+ isym = 13 180 deg rotation - cart. axis [0,1,1]
233
+
234
+ cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 )
235
+ ( 1 -1 0 ) ( -0.2500000 )
236
+ ( 1 0 -1 ) ( -0.2500000 )
237
+
238
+ cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
239
+ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
240
+ ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
241
+
242
+
243
+ isym = 14 180 deg rotation - cart. axis [0,1,-1]
244
+
245
+ cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 )
246
+ ( 0 0 -1 ) ( -0.2500000 )
247
+ ( 0 -1 0 ) ( -0.2500000 )
248
+
249
+ cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
250
+ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
251
+ ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
252
+
253
+
254
+ isym = 15 90 deg rotation - cart. axis [-1,0,0]
255
+
256
+ cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 )
257
+ ( 0 0 1 ) ( -0.2500000 )
258
+ ( -1 0 1 ) ( -0.2500000 )
259
+
260
+ cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
261
+ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
262
+ ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
263
+
264
+
265
+ isym = 16 90 deg rotation - cart. axis [1,0,0]
266
+
267
+ cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 )
268
+ ( -1 1 0 ) ( -0.2500000 )
269
+ ( 0 1 0 ) ( -0.2500000 )
270
+
271
+ cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
272
+ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
273
+ ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
274
+
275
+
276
+ isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
277
+
278
+ cryst. s(17) = ( 0 0 1 )
279
+ ( 1 0 0 )
280
+ ( 0 1 0 )
281
+
282
+ cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
283
+ ( 0.0000000 0.0000000 1.0000000 )
284
+ ( 1.0000000 0.0000000 0.0000000 )
285
+
286
+
287
+ isym = 18 120 deg rotation - cart. axis [-1,1,1]
288
+
289
+ cryst. s(18) = ( 1 -1 0 )
290
+ ( 0 -1 1 )
291
+ ( 0 -1 0 )
292
+
293
+ cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
294
+ ( 0.0000000 0.0000000 1.0000000 )
295
+ ( -1.0000000 0.0000000 0.0000000 )
296
+
297
+
298
+ isym = 19 120 deg rotation - cart. axis [1,1,-1]
299
+
300
+ cryst. s(19) = ( -1 1 0 )
301
+ ( -1 0 0 )
302
+ ( -1 0 1 )
303
+
304
+ cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
305
+ ( 0.0000000 0.0000000 -1.0000000 )
306
+ ( -1.0000000 0.0000000 0.0000000 )
307
+
308
+
309
+ isym = 20 120 deg rotation - cart. axis [1,-1,1]
310
+
311
+ cryst. s(20) = ( 0 0 -1 )
312
+ ( 0 1 -1 )
313
+ ( 1 0 -1 )
314
+
315
+ cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
316
+ ( 0.0000000 0.0000000 -1.0000000 )
317
+ ( 1.0000000 0.0000000 0.0000000 )
318
+
319
+
320
+ isym = 21 120 deg rotation - cart. axis [1,1,1]
321
+
322
+ cryst. s(21) = ( 0 1 0 )
323
+ ( 0 0 1 )
324
+ ( 1 0 0 )
325
+
326
+ cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
327
+ ( 1.0000000 0.0000000 0.0000000 )
328
+ ( 0.0000000 1.0000000 0.0000000 )
329
+
330
+
331
+ isym = 22 120 deg rotation - cart. axis [-1,1,-1]
332
+
333
+ cryst. s(22) = ( -1 0 1 )
334
+ ( -1 1 0 )
335
+ ( -1 0 0 )
336
+
337
+ cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
338
+ ( -1.0000000 0.0000000 0.0000000 )
339
+ ( 0.0000000 -1.0000000 0.0000000 )
340
+
341
+
342
+ isym = 23 120 deg rotation - cart. axis [1,-1,-1]
343
+
344
+ cryst. s(23) = ( 1 0 -1 )
345
+ ( 0 0 -1 )
346
+ ( 0 1 -1 )
347
+
348
+ cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
349
+ ( -1.0000000 0.0000000 0.0000000 )
350
+ ( 0.0000000 1.0000000 0.0000000 )
351
+
352
+
353
+ isym = 24 120 deg rotation - cart. axis [-1,-1,1]
354
+
355
+ cryst. s(24) = ( 0 -1 0 )
356
+ ( 1 -1 0 )
357
+ ( 0 -1 1 )
358
+
359
+ cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
360
+ ( 1.0000000 0.0000000 0.0000000 )
361
+ ( 0.0000000 -1.0000000 0.0000000 )
362
+
363
+
364
+ isym = 25 inversion
365
+
366
+ cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 )
367
+ ( 0 -1 0 ) ( -0.2500000 )
368
+ ( 0 0 -1 ) ( -0.2500000 )
369
+
370
+ cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
371
+ ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
372
+ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
373
+
374
+
375
+ isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
376
+
377
+ cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 )
378
+ ( -1 0 1 ) ( -0.2500000 )
379
+ ( 0 0 1 ) ( -0.2500000 )
380
+
381
+ cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
382
+ ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
383
+ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
384
+
385
+
386
+ isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
387
+
388
+ cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 )
389
+ ( 0 1 0 ) ( -0.2500000 )
390
+ ( -1 1 0 ) ( -0.2500000 )
391
+
392
+ cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
393
+ ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
394
+ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
395
+
396
+
397
+ isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
398
+
399
+ cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 )
400
+ ( 1 0 -1 ) ( -0.2500000 )
401
+ ( 1 -1 0 ) ( -0.2500000 )
402
+
403
+ cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 )
404
+ ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
405
+ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
406
+
407
+
408
+ isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
409
+
410
+ cryst. s(29) = ( 1 0 -1 )
411
+ ( 0 1 -1 )
412
+ ( 0 0 -1 )
413
+
414
+ cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
415
+ ( -1.0000000 0.0000000 0.0000000 )
416
+ ( 0.0000000 0.0000000 1.0000000 )
417
+
418
+
419
+ isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
420
+
421
+ cryst. s(30) = ( 0 1 0 )
422
+ ( 1 0 0 )
423
+ ( 0 0 1 )
424
+
425
+ cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
426
+ ( 1.0000000 0.0000000 0.0000000 )
427
+ ( 0.0000000 0.0000000 1.0000000 )
428
+
429
+
430
+ isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
431
+
432
+ cryst. s(31) = ( 0 -1 0 )
433
+ ( 0 -1 1 )
434
+ ( 1 -1 0 )
435
+
436
+ cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
437
+ ( 1.0000000 0.0000000 0.0000000 )
438
+ ( 0.0000000 0.0000000 -1.0000000 )
439
+
440
+
441
+ isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
442
+
443
+ cryst. s(32) = ( -1 0 1 )
444
+ ( -1 0 0 )
445
+ ( -1 1 0 )
446
+
447
+ cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
448
+ ( -1.0000000 0.0000000 0.0000000 )
449
+ ( 0.0000000 0.0000000 -1.0000000 )
450
+
451
+
452
+ isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
453
+
454
+ cryst. s(33) = ( 1 -1 0 )
455
+ ( 0 -1 0 )
456
+ ( 0 -1 1 )
457
+
458
+ cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
459
+ ( 0.0000000 1.0000000 0.0000000 )
460
+ ( -1.0000000 0.0000000 0.0000000 )
461
+
462
+
463
+ isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
464
+
465
+ cryst. s(34) = ( 0 0 1 )
466
+ ( 0 1 0 )
467
+ ( 1 0 0 )
468
+
469
+ cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
470
+ ( 0.0000000 1.0000000 0.0000000 )
471
+ ( 1.0000000 0.0000000 0.0000000 )
472
+
473
+
474
+ isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
475
+
476
+ cryst. s(35) = ( 0 0 -1 )
477
+ ( 1 0 -1 )
478
+ ( 0 1 -1 )
479
+
480
+ cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
481
+ ( 0.0000000 -1.0000000 0.0000000 )
482
+ ( 1.0000000 0.0000000 0.0000000 )
483
+
484
+
485
+ isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
486
+
487
+ cryst. s(36) = ( -1 1 0 )
488
+ ( -1 0 1 )
489
+ ( -1 0 0 )
490
+
491
+ cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
492
+ ( 0.0000000 -1.0000000 0.0000000 )
493
+ ( -1.0000000 0.0000000 0.0000000 )
494
+
495
+
496
+ isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
497
+
498
+ cryst. s(37) = ( -1 0 0 )
499
+ ( -1 1 0 )
500
+ ( -1 0 1 )
501
+
502
+ cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
503
+ ( 0.0000000 0.0000000 -1.0000000 )
504
+ ( 0.0000000 -1.0000000 0.0000000 )
505
+
506
+
507
+ isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
508
+
509
+ cryst. s(38) = ( 1 0 0 )
510
+ ( 0 0 1 )
511
+ ( 0 1 0 )
512
+
513
+ cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
514
+ ( 0.0000000 0.0000000 1.0000000 )
515
+ ( 0.0000000 1.0000000 0.0000000 )
516
+
517
+
518
+ isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
519
+
520
+ cryst. s(39) = ( 0 1 -1 )
521
+ ( 0 0 -1 )
522
+ ( 1 0 -1 )
523
+
524
+ cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
525
+ ( 0.0000000 0.0000000 -1.0000000 )
526
+ ( 0.0000000 1.0000000 0.0000000 )
527
+
528
+
529
+ isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
530
+
531
+ cryst. s(40) = ( 0 -1 1 )
532
+ ( 1 -1 0 )
533
+ ( 0 -1 0 )
534
+
535
+ cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
536
+ ( 0.0000000 0.0000000 1.0000000 )
537
+ ( 0.0000000 -1.0000000 0.0000000 )
538
+
539
+
540
+ isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
541
+
542
+ cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 )
543
+ ( -1 0 0 ) ( -0.2500000 )
544
+ ( 0 -1 0 ) ( -0.2500000 )
545
+
546
+ cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 )
547
+ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
548
+ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
549
+
550
+
551
+ isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
552
+
553
+ cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 )
554
+ ( 0 1 -1 ) ( -0.2500000 )
555
+ ( 0 1 0 ) ( -0.2500000 )
556
+
557
+ cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 )
558
+ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 )
559
+ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
560
+
561
+
562
+ isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
563
+
564
+ cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 )
565
+ ( 1 0 0 ) ( -0.2500000 )
566
+ ( 1 0 -1 ) ( -0.2500000 )
567
+
568
+ cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 )
569
+ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
570
+ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
571
+
572
+
573
+ isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
574
+
575
+ cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 )
576
+ ( 0 -1 1 ) ( -0.2500000 )
577
+ ( -1 0 1 ) ( -0.2500000 )
578
+
579
+ cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 )
580
+ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 )
581
+ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
582
+
583
+
584
+ isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
585
+
586
+ cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 )
587
+ ( 0 0 -1 ) ( -0.2500000 )
588
+ ( -1 0 0 ) ( -0.2500000 )
589
+
590
+ cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 )
591
+ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
592
+ ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
593
+
594
+
595
+ isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
596
+
597
+ cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 )
598
+ ( 1 -1 0 ) ( -0.2500000 )
599
+ ( 1 0 0 ) ( -0.2500000 )
600
+
601
+ cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 )
602
+ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
603
+ ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
604
+
605
+
606
+ isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
607
+
608
+ cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 )
609
+ ( 0 0 1 ) ( -0.2500000 )
610
+ ( 0 -1 1 ) ( -0.2500000 )
611
+
612
+ cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 )
613
+ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
614
+ ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 )
615
+
616
+
617
+ isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
618
+
619
+ cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 )
620
+ ( -1 1 0 ) ( -0.2500000 )
621
+ ( 0 1 -1 ) ( -0.2500000 )
622
+
623
+ cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 )
624
+ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 )
625
+ ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 )
626
+
627
+
628
+ Cartesian axes
629
+
630
+ site n. atom positions (alat units)
631
+ 1 Si tau( 1) = ( 1.0606602 0.3535534 1.0606602 )
632
+ 2 Si tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
633
+
634
+ Crystallographic axes
635
+
636
+ site n. atom positions (cryst. coord.)
637
+ 1 Si tau( 1) = ( 0.2500000 1.2500000 0.2500000 )
638
+ 2 Si tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
639
+
640
+ number of k points= 35 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
641
+ cart. coord. in units 2pi/alat
642
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027435
643
+ k( 2) = ( 0.0785674 0.0785674 -0.0785674), wk = 0.0219479
644
+ k( 3) = ( 0.1571348 0.1571348 -0.1571348), wk = 0.0219479
645
+ k( 4) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0219479
646
+ k( 5) = ( 0.3142697 0.3142697 -0.3142697), wk = 0.0219479
647
+ k( 6) = ( 0.1571348 0.0000000 0.0000000), wk = 0.0164609
648
+ k( 7) = ( 0.2357023 0.0785674 -0.0785674), wk = 0.0658436
649
+ k( 8) = ( 0.3142697 0.1571348 -0.1571348), wk = 0.0658436
650
+ k( 9) = ( 0.3928371 0.2357023 -0.2357023), wk = 0.0658436
651
+ k( 10) = ( -0.2357023 -0.3928371 0.3928371), wk = 0.0658436
652
+ k( 11) = ( -0.1571348 -0.3142697 0.3142697), wk = 0.0658436
653
+ k( 12) = ( -0.0785674 -0.2357023 0.2357023), wk = 0.0658436
654
+ k( 13) = ( -0.0000000 -0.1571348 0.1571348), wk = 0.0329218
655
+ k( 14) = ( 0.3142697 0.0000000 0.0000000), wk = 0.0164609
656
+ k( 15) = ( 0.3928371 0.0785674 -0.0785674), wk = 0.0658436
657
+ k( 16) = ( 0.4714045 0.1571348 -0.1571348), wk = 0.0658436
658
+ k( 17) = ( -0.1571348 -0.4714045 0.4714045), wk = 0.0658436
659
+ k( 18) = ( -0.0785674 -0.3928371 0.3928371), wk = 0.0658436
660
+ k( 19) = ( 0.0000000 -0.3142697 0.3142697), wk = 0.0329218
661
+ k( 20) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0164609
662
+ k( 21) = ( 0.5499719 0.0785674 -0.0785674), wk = 0.0658436
663
+ k( 22) = ( -0.0785674 -0.5499719 0.5499719), wk = 0.0658436
664
+ k( 23) = ( -0.0000000 -0.4714045 0.4714045), wk = 0.0329218
665
+ k( 24) = ( 0.6285394 0.0000000 0.0000000), wk = 0.0164609
666
+ k( 25) = ( 0.0000000 -0.6285394 0.6285394), wk = 0.0329218
667
+ k( 26) = ( 0.3142697 0.1571348 -0.0000000), wk = 0.0658436
668
+ k( 27) = ( 0.3928371 0.2357023 -0.0785674), wk = 0.1316872
669
+ k( 28) = ( -0.2357023 -0.3928371 0.5499719), wk = 0.1316872
670
+ k( 29) = ( 0.4714045 0.1571348 0.0000000), wk = 0.0658436
671
+ k( 30) = ( -0.1571348 -0.4714045 0.6285394), wk = 0.1316872
672
+ k( 31) = ( -0.0785674 -0.3928371 0.5499719), wk = 0.1316872
673
+ k( 32) = ( 0.0000000 -0.3142697 0.4714045), wk = 0.0658436
674
+ k( 33) = ( -0.0785674 -0.5499719 0.7071068), wk = 0.0658436
675
+ k( 34) = ( -0.0000000 -0.4714045 0.6285394), wk = 0.0658436
676
+ k( 35) = ( -0.0785674 -0.3928371 0.7071068), wk = 0.0658436
677
+
678
+ cryst. coord.
679
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027435
680
+ k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0219479
681
+ k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0219479
682
+ k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0219479
683
+ k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0219479
684
+ k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609
685
+ k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0658436
686
+ k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0658436
687
+ k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0658436
688
+ k( 10) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0658436
689
+ k( 11) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0658436
690
+ k( 12) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0658436
691
+ k( 13) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0329218
692
+ k( 14) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609
693
+ k( 15) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0658436
694
+ k( 16) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0658436
695
+ k( 17) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0658436
696
+ k( 18) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0658436
697
+ k( 19) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0329218
698
+ k( 20) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609
699
+ k( 21) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0658436
700
+ k( 22) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0658436
701
+ k( 23) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0329218
702
+ k( 24) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609
703
+ k( 25) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0329218
704
+ k( 26) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436
705
+ k( 27) = ( 0.1111111 0.2222222 0.4444444), wk = 0.1316872
706
+ k( 28) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.1316872
707
+ k( 29) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436
708
+ k( 30) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.1316872
709
+ k( 31) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.1316872
710
+ k( 32) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0658436
711
+ k( 33) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0658436
712
+ k( 34) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0658436
713
+ k( 35) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0658436
714
+
715
+ Dense grid: 16625 G-vectors FFT dimensions: ( 36, 36, 36)
716
+
717
+ Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36)
718
+
719
+ Dynamical RAM for wfc: 0.10 MB
720
+
721
+ Dynamical RAM for wfc (w. buffer): 0.97 MB
722
+
723
+ Dynamical RAM for str. fact: 0.13 MB
724
+
725
+ Dynamical RAM for local pot: 0.00 MB
726
+
727
+ Dynamical RAM for nlocal pot: 0.44 MB
728
+
729
+ Dynamical RAM for qrad: 1.24 MB
730
+
731
+ Dynamical RAM for rho,v,vnew: 0.91 MB
732
+
733
+ Dynamical RAM for rhoin: 0.30 MB
734
+
735
+ Dynamical RAM for rho*nmix: 2.03 MB
736
+
737
+ Dynamical RAM for G-vectors: 0.52 MB
738
+
739
+ Dynamical RAM for h,s,v(r/c): 0.00 MB
740
+
741
+ Dynamical RAM for <psi|beta>: 0.00 MB
742
+
743
+ Dynamical RAM for wfcinit/wfcrot: 0.19 MB
744
+
745
+ Dynamical RAM for addusdens: 6.06 MB
746
+
747
+ Dynamical RAM for addusforce: 6.10 MB
748
+
749
+ Dynamical RAM for addusstress: 6.42 MB
750
+
751
+ Estimated static dynamical RAM per process > 5.66 MB
752
+
753
+ Estimated max dynamical RAM per process > 14.11 MB
754
+
755
+ Estimated total dynamical RAM > 100.70 MB
756
+
757
+ Initial potential from superposition of free atoms
758
+
759
+ starting charge 7.9989, renormalised to 8.0000
760
+ Starting wfcs are 18 randomized atomic wfcs
761
+
762
+ total cpu time spent up to now is 0.5 secs
763
+
764
+ per-process dynamical memory: 18.2 Mb
765
+
766
+ Self-consistent Calculation
767
+
768
+ iteration # 1 ecut= 50.00 Ry beta= 0.40
769
+ ParO style diagonalization
770
+
771
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
772
+ 60 MiB given to the printing process from OS
773
+ 17 MiB allocation reported by mallinfo(arena+hblkhd)
774
+ 3622 MiB available memory on the node where the printing process lives
775
+ ------------------
776
+ ethr = 1.00E-02, avg # of iterations = 21.4
777
+
778
+ Threshold (ethr) on eigenvalues was too large:
779
+ Diagonalizing with lowered threshold
780
+
781
+ ParO style diagonalization
782
+
783
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
784
+ 61 MiB given to the printing process from OS
785
+ 21 MiB allocation reported by mallinfo(arena+hblkhd)
786
+ 3624 MiB available memory on the node where the printing process lives
787
+ ------------------
788
+ ethr = 7.89E-04, avg # of iterations = 9.7
789
+
790
+ total cpu time spent up to now is 1.8 secs
791
+
792
+ total energy = -22.88604312 Ry
793
+ estimated scf accuracy < 0.06343397 Ry
794
+
795
+ iteration # 2 ecut= 50.00 Ry beta= 0.40
796
+ ParO style diagonalization
797
+
798
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
799
+ 62 MiB given to the printing process from OS
800
+ 23 MiB allocation reported by mallinfo(arena+hblkhd)
801
+ 3630 MiB available memory on the node where the printing process lives
802
+ ------------------
803
+ ethr = 7.93E-04, avg # of iterations = 5.9
804
+
805
+ total cpu time spent up to now is 2.0 secs
806
+
807
+ WARNING: integrated charge= 8.00002797, expected= 8.00000000
808
+
809
+ total energy = -22.88329465 Ry
810
+ estimated scf accuracy < 0.01716688 Ry
811
+
812
+ iteration # 3 ecut= 50.00 Ry beta= 0.40
813
+ ParO style diagonalization
814
+
815
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
816
+ 63 MiB given to the printing process from OS
817
+ 23 MiB allocation reported by mallinfo(arena+hblkhd)
818
+ 3631 MiB available memory on the node where the printing process lives
819
+ ------------------
820
+ ethr = 2.15E-04, avg # of iterations = 7.3
821
+
822
+ total cpu time spent up to now is 2.3 secs
823
+
824
+ WARNING: integrated charge= 8.00032435, expected= 8.00000000
825
+
826
+ total energy = -22.88405516 Ry
827
+ estimated scf accuracy < 0.00024711 Ry
828
+
829
+ iteration # 4 ecut= 50.00 Ry beta= 0.40
830
+ ParO style diagonalization
831
+
832
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
833
+ 63 MiB given to the printing process from OS
834
+ 23 MiB allocation reported by mallinfo(arena+hblkhd)
835
+ 3631 MiB available memory on the node where the printing process lives
836
+ ------------------
837
+ ethr = 3.09E-06, avg # of iterations = 17.9
838
+
839
+ total cpu time spent up to now is 3.1 secs
840
+
841
+ WARNING: integrated charge= 8.00030312, expected= 8.00000000
842
+
843
+ total energy = -22.88413621 Ry
844
+ estimated scf accuracy < 0.00000106 Ry
845
+
846
+ iteration # 5 ecut= 50.00 Ry beta= 0.40
847
+ ParO style diagonalization
848
+
849
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
850
+ 63 MiB given to the printing process from OS
851
+ 23 MiB allocation reported by mallinfo(arena+hblkhd)
852
+ 3631 MiB available memory on the node where the printing process lives
853
+ ------------------
854
+ ethr = 1.32E-08, avg # of iterations = 23.6
855
+
856
+ total cpu time spent up to now is 4.0 secs
857
+
858
+ WARNING: integrated charge= 8.00026952, expected= 8.00000000
859
+
860
+ total energy = -22.88413575 Ry
861
+ estimated scf accuracy < 0.00000016 Ry
862
+
863
+ iteration # 6 ecut= 50.00 Ry beta= 0.40
864
+ ParO style diagonalization
865
+
866
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
867
+ 63 MiB given to the printing process from OS
868
+ 23 MiB allocation reported by mallinfo(arena+hblkhd)
869
+ 3631 MiB available memory on the node where the printing process lives
870
+ ------------------
871
+ ethr = 2.05E-09, avg # of iterations = 14.2
872
+
873
+ total cpu time spent up to now is 4.5 secs
874
+
875
+ End of self-consistent calculation
876
+
877
+ k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev):
878
+
879
+ -5.6317 6.2788 6.2788 6.2788 8.8252 8.8252 8.8252 10.1059
880
+
881
+ occupation numbers
882
+ 1.0000 1.0200 1.0200 1.0200 0.0000 0.0000 0.0000 0.0000
883
+
884
+ k = 0.0786 0.0786-0.0786 ( 1573 PWs) bands (ev):
885
+
886
+ -5.4677 4.9917 6.0540 6.0540 8.8742 9.1640 9.1640 11.0917
887
+
888
+ occupation numbers
889
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
890
+
891
+ k = 0.1571 0.1571-0.1571 ( 1579 PWs) bands (ev):
892
+
893
+ -4.9855 2.9407 5.6517 5.6517 8.5000 9.6561 9.6561 12.9407
894
+
895
+ occupation numbers
896
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
897
+
898
+ k = 0.2357 0.2357-0.2357 ( 1591 PWs) bands (ev):
899
+
900
+ -4.2316 1.0273 5.3317 5.3317 8.1322 9.6594 9.6594 13.8859
901
+
902
+ occupation numbers
903
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
904
+
905
+ k = 0.3143 0.3143-0.3143 ( 1580 PWs) bands (ev):
906
+
907
+ -3.4211 -0.3835 5.1660 5.1660 7.9305 9.4867 9.4867 14.1161
908
+
909
+ occupation numbers
910
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
911
+
912
+ k = 0.1571 0.0000 0.0000 ( 1575 PWs) bands (ev):
913
+
914
+ -5.4126 5.2439 5.6233 5.6233 8.3710 9.7381 9.7381 10.9200
915
+
916
+ occupation numbers
917
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
918
+
919
+ k = 0.2357 0.0786-0.0786 ( 1577 PWs) bands (ev):
920
+
921
+ -5.0345 3.5725 5.1650 5.3128 8.4513 9.8800 10.4235 11.0471
922
+
923
+ occupation numbers
924
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
925
+
926
+ k = 0.3143 0.1571-0.1571 ( 1583 PWs) bands (ev):
927
+
928
+ -4.3625 1.6646 4.8214 4.8735 8.5826 9.7788 10.5345 11.4390
929
+
930
+ occupation numbers
931
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
932
+
933
+ k = 0.3928 0.2357-0.2357 ( 1581 PWs) bands (ev):
934
+
935
+ -3.5187 0.0606 4.3925 4.8005 8.4799 9.6069 10.2195 12.9284
936
+
937
+ occupation numbers
938
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
939
+
940
+ k =-0.2357-0.3928 0.3928 ( 1579 PWs) bands (ev):
941
+
942
+ -3.1284 -0.5226 4.1332 4.9433 8.5101 9.5938 9.9541 14.5213
943
+
944
+ occupation numbers
945
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
946
+
947
+ k =-0.1571-0.3143 0.3143 ( 1576 PWs) bands (ev):
948
+
949
+ -3.8036 0.5426 4.0927 5.2684 8.7268 9.7990 9.8649 13.3894
950
+
951
+ occupation numbers
952
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
953
+
954
+ k =-0.0786-0.2357 0.2357 ( 1579 PWs) bands (ev):
955
+
956
+ -4.6177 2.2826 4.3128 5.7039 9.0693 9.7291 9.9673 12.2389
957
+
958
+ occupation numbers
959
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
960
+
961
+ k =-0.0000-0.1571 0.1571 ( 1564 PWs) bands (ev):
962
+
963
+ -5.1968 4.0431 4.9455 6.0777 9.2607 9.3696 9.4391 11.8461
964
+
965
+ occupation numbers
966
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
967
+
968
+ k = 0.3143 0.0000 0.0000 ( 1587 PWs) bands (ev):
969
+
970
+ -4.7614 3.3809 4.6530 4.6530 7.5555 9.7216 11.4621 11.4621
971
+
972
+ occupation numbers
973
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
974
+
975
+ k = 0.3928 0.0786-0.0786 ( 1582 PWs) bands (ev):
976
+
977
+ -4.1830 2.0453 4.0343 4.3201 7.6930 9.3192 11.7503 11.9901
978
+
979
+ occupation numbers
980
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
981
+
982
+ k = 0.4714 0.1571-0.1571 ( 1592 PWs) bands (ev):
983
+
984
+ -3.3691 0.5577 3.2949 4.2282 7.8469 10.3170 11.5785 11.7544
985
+
986
+ occupation numbers
987
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
988
+
989
+ k =-0.1571-0.4714 0.4714 ( 1580 PWs) bands (ev):
990
+
991
+ -2.6964 -0.4036 2.7735 4.3852 7.9961 11.1886 11.3711 12.4321
992
+
993
+ occupation numbers
994
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
995
+
996
+ k =-0.0786-0.3928 0.3928 ( 1580 PWs) bands (ev):
997
+
998
+ -3.1197 0.1865 2.5855 4.7634 8.3993 11.0838 11.1483 13.1814
999
+
1000
+ occupation numbers
1001
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1002
+
1003
+ k = 0.0000-0.3143 0.3143 ( 1572 PWs) bands (ev):
1004
+
1005
+ -3.9590 1.4487 2.9629 5.2784 8.9698 10.5606 10.8027 12.0719
1006
+
1007
+ occupation numbers
1008
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1009
+
1010
+ k = 0.4714 0.0000 0.0000 ( 1580 PWs) bands (ev):
1011
+
1012
+ -3.6987 1.3975 3.9253 3.9253 6.9498 8.1361 13.4132 13.4132
1013
+
1014
+ occupation numbers
1015
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1016
+
1017
+ k = 0.5500 0.0786-0.0786 ( 1595 PWs) bands (ev):
1018
+
1019
+ -2.9482 0.3421 3.1859 3.7724 7.1694 8.2068 13.7064 13.7767
1020
+
1021
+ occupation numbers
1022
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1023
+
1024
+ k =-0.0786-0.5500 0.5500 ( 1591 PWs) bands (ev):
1025
+
1026
+ -2.1367 -0.5668 2.2643 3.8805 7.3525 9.7999 13.3340 13.6101
1027
+
1028
+ occupation numbers
1029
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1030
+
1031
+ k =-0.0000-0.4714 0.4714 ( 1578 PWs) bands (ev):
1032
+
1033
+ -2.3100 -0.3788 1.8955 4.2336 7.7599 11.8063 12.6938 13.3425
1034
+
1035
+ occupation numbers
1036
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1037
+
1038
+ k = 0.6285 0.0000 0.0000 ( 1596 PWs) bands (ev):
1039
+
1040
+ -2.2648 -0.5299 3.5471 3.5471 6.7776 7.1484 15.4929 15.4929
1041
+
1042
+ occupation numbers
1043
+ 1.0000 1.0000 1.0000 1.0000 0.0068 0.0000 0.0000 0.0000
1044
+
1045
+ k = 0.0000-0.6285 0.6285 ( 1594 PWs) bands (ev):
1046
+
1047
+ -1.4787 -1.3117 2.9095 3.5849 6.9906 7.8280 15.4996 15.7992
1048
+
1049
+ occupation numbers
1050
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1051
+
1052
+ k = 0.3143 0.1571-0.0000 ( 1580 PWs) bands (ev):
1053
+
1054
+ -4.5573 2.6010 3.9538 5.1632 8.6163 10.1700 10.4498 11.2167
1055
+
1056
+ occupation numbers
1057
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1058
+
1059
+ k = 0.3928 0.2357-0.0786 ( 1584 PWs) bands (ev):
1060
+
1061
+ -3.8089 1.1027 3.3577 4.7291 8.9878 9.8227 10.9614 11.6073
1062
+
1063
+ occupation numbers
1064
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1065
+
1066
+ k =-0.2357-0.3928 0.5500 ( 1579 PWs) bands (ev):
1067
+
1068
+ -2.9940 -0.2057 3.1738 4.4063 9.0975 9.3738 11.5570 12.6786
1069
+
1070
+ occupation numbers
1071
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1072
+
1073
+ k = 0.4714 0.1571 0.0000 ( 1590 PWs) bands (ev):
1074
+
1075
+ -3.5207 1.0907 3.2471 3.9412 8.0460 8.9743 11.6552 13.3121
1076
+
1077
+ occupation numbers
1078
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1079
+
1080
+ k =-0.1571-0.4714 0.6285 ( 1588 PWs) bands (ev):
1081
+
1082
+ -2.6780 -0.0035 2.5768 3.6318 8.4196 10.0560 11.2411 13.7033
1083
+
1084
+ occupation numbers
1085
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1086
+
1087
+ k =-0.0786-0.3928 0.5500 ( 1587 PWs) bands (ev):
1088
+
1089
+ -2.3019 -0.4397 2.1849 3.7456 8.7074 10.6749 12.1635 12.8511
1090
+
1091
+ occupation numbers
1092
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1093
+
1094
+ k = 0.0000-0.3143 0.4714 ( 1581 PWs) bands (ev):
1095
+
1096
+ -3.0186 0.3733 2.3306 4.1841 9.2235 10.2101 11.0580 13.0172
1097
+
1098
+ occupation numbers
1099
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1100
+
1101
+ k =-0.0786-0.5500 0.7071 ( 1590 PWs) bands (ev):
1102
+
1103
+ -2.1445 -0.5429 2.9604 3.1696 7.8480 8.1307 13.3886 15.3814
1104
+
1105
+ occupation numbers
1106
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1107
+
1108
+ k =-0.0000-0.4714 0.6285 ( 1593 PWs) bands (ev):
1109
+
1110
+ -1.6074 -1.0111 2.2167 3.2583 8.2061 9.8159 12.8697 13.0909
1111
+
1112
+ occupation numbers
1113
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1114
+
1115
+ k =-0.0786-0.3928 0.7071 ( 1591 PWs) bands (ev):
1116
+
1117
+ -1.8584 -0.6885 2.2570 2.9040 10.0100 10.0308 10.9117 12.5682
1118
+
1119
+ occupation numbers
1120
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1121
+
1122
+ the Fermi energy is 6.5903 ev
1123
+
1124
+ WARNING: integrated charge= 8.00027803, expected= 8.00000000
1125
+
1126
+ ! total energy = -22.88413729 Ry
1127
+ estimated scf accuracy < 0.00000001 Ry
1128
+ smearing contrib. (-TS) = 0.00000252 Ry
1129
+ internal energy E=F+TS = -22.88413980 Ry
1130
+
1131
+ The total energy is F=E-TS. E is the sum of the following terms:
1132
+ one-electron contribution = 5.31009971 Ry
1133
+ hartree contribution = 1.09046347 Ry
1134
+ xc contribution = -12.38494433 Ry
1135
+ ewald contribution = -16.89975865 Ry
1136
+
1137
+ convergence has been achieved in 6 iterations
1138
+
1139
+ Forces acting on atoms (cartesian axes, Ry/au):
1140
+
1141
+ atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
1142
+ atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000
1143
+ The non-local contrib. to forces
1144
+ atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
1145
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
1146
+ The ionic contribution to forces
1147
+ atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
1148
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
1149
+ The local contribution to forces
1150
+ atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
1151
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
1152
+ The core correction contribution to forces
1153
+ atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000
1154
+ atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000
1155
+ The Hubbard contrib. to forces
1156
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
1157
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
1158
+ The SCF correction term to forces
1159
+ atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
1160
+ atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000
1161
+
1162
+ Total force = 0.000000 Total SCF correction = 0.000000
1163
+
1164
+
1165
+ Computing stress (Cartesian axis) and pressure
1166
+
1167
+ total stress (Ry/bohr**3) (kbar) P= 21.73
1168
+ 0.00014770 -0.00000000 -0.00000000 21.73 -0.00 -0.00
1169
+ -0.00000000 0.00014770 -0.00000000 -0.00 21.73 -0.00
1170
+ -0.00000000 -0.00000000 0.00014770 -0.00 -0.00 21.73
1171
+
1172
+ kinetic stress (kbar) 2286.50 0.00 -0.00
1173
+ 0.00 2286.50 -0.00
1174
+ -0.00 -0.00 2286.50
1175
+
1176
+ local stress (kbar) 78.41 0.00 0.00
1177
+ 0.00 78.41 0.00
1178
+ 0.00 0.00 78.41
1179
+
1180
+ nonloc. stress (kbar) 1602.68 -0.00 -0.00
1181
+ 0.00 1602.68 -0.00
1182
+ -0.00 0.00 1602.68
1183
+
1184
+ hartree stress (kbar) 201.55 0.00 0.00
1185
+ 0.00 201.55 -0.00
1186
+ 0.00 -0.00 201.55
1187
+
1188
+ exc-cor stress (kbar) 3022.56 -0.00 0.00
1189
+ -0.00 3022.56 0.00
1190
+ 0.00 0.00 3022.56
1191
+
1192
+ corecor stress (kbar) -4046.43 0.00 -0.00
1193
+ 0.00 -4046.43 -0.00
1194
+ -0.00 -0.00 -4046.43
1195
+
1196
+ ewald stress (kbar) -3123.54 -0.00 -0.00
1197
+ -0.00 -3123.54 -0.00
1198
+ -0.00 -0.00 -3123.54
1199
+
1200
+ hubbard stress (kbar) 0.00 0.00 0.00
1201
+ 0.00 0.00 0.00
1202
+ 0.00 0.00 0.00
1203
+
1204
+ DFT-D stress (kbar) 0.00 0.00 0.00
1205
+ 0.00 0.00 0.00
1206
+ 0.00 0.00 0.00
1207
+
1208
+ XDM stress (kbar) 0.00 0.00 0.00
1209
+ 0.00 0.00 0.00
1210
+ 0.00 0.00 0.00
1211
+
1212
+ dft-nl stress (kbar) 0.00 0.00 0.00
1213
+ 0.00 0.00 0.00
1214
+ 0.00 0.00 0.00
1215
+
1216
+ TS-vdW stress (kbar) 0.00 0.00 0.00
1217
+ 0.00 0.00 0.00
1218
+ 0.00 0.00 0.00
1219
+
1220
+ MDB stress (kbar) 0.00 0.00 0.00
1221
+ 0.00 0.00 0.00
1222
+ 0.00 0.00 0.00
1223
+
1224
+ 3D-RISM stress (kbar) 0.00 0.00 0.00
1225
+ 0.00 0.00 0.00
1226
+ 0.00 0.00 0.00
1227
+
1228
+
1229
+ Writing all to output data dir ./out/Si2.save/ :
1230
+ XML data file, charge density, pseudopotentials, collected wavefunctions
1231
+
1232
+ init_run : 0.34s CPU 0.35s WALL ( 1 calls)
1233
+ electrons : 3.84s CPU 4.10s WALL ( 1 calls)
1234
+ forces : 0.02s CPU 0.02s WALL ( 1 calls)
1235
+ stress : 0.11s CPU 0.11s WALL ( 1 calls)
1236
+
1237
+ Called by init_run:
1238
+ wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
1239
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 9 calls)
1240
+ wfcinit:wfcr : 0.06s CPU 0.06s WALL ( 9 calls)
1241
+ potinit : 0.02s CPU 0.02s WALL ( 1 calls)
1242
+ hinit0 : 0.23s CPU 0.23s WALL ( 1 calls)
1243
+
1244
+ Called by electrons:
1245
+ c_bands : 3.57s CPU 3.82s WALL ( 7 calls)
1246
+ sum_band : 0.18s CPU 0.18s WALL ( 7 calls)
1247
+ v_of_rho : 0.05s CPU 0.05s WALL ( 7 calls)
1248
+ v_h : 0.00s CPU 0.00s WALL ( 7 calls)
1249
+ v_xc : 0.06s CPU 0.06s WALL ( 9 calls)
1250
+ newd : 0.04s CPU 0.05s WALL ( 7 calls)
1251
+ mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
1252
+
1253
+ Called by c_bands:
1254
+ init_us_2 : 0.03s CPU 0.03s WALL ( 153 calls)
1255
+ paro_k : 2.64s CPU 2.75s WALL ( 63 calls)
1256
+
1257
+ Called by sum_band:
1258
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 7 calls)
1259
+ sum_band:loo : 0.11s CPU 0.12s WALL ( 7 calls)
1260
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 63 calls)
1261
+ sum_band:ini : 0.01s CPU 0.01s WALL ( 63 calls)
1262
+ sum_band:cal : 0.01s CPU 0.01s WALL ( 63 calls)
1263
+ sum_band:bec : 0.00s CPU 0.00s WALL ( 63 calls)
1264
+ addusdens : 0.05s CPU 0.05s WALL ( 7 calls)
1265
+ 0.00s GPU ( 7 calls)
1266
+ addusd:skk : 0.00s CPU 0.00s WALL ( 7 calls)
1267
+ 0.00s GPU ( 7 calls)
1268
+
1269
+ Called by paro_*:
1270
+ paro:init : 0.19s CPU 0.19s WALL ( 63 calls)
1271
+ paro:pack : 0.00s CPU 0.01s WALL ( 337 calls)
1272
+ paro:mp_bar : 0.00s CPU 0.00s WALL ( 337 calls)
1273
+ paro:mp_sum : 0.00s CPU 0.00s WALL ( 337 calls)
1274
+ pcg : 2.36s CPU 2.46s WALL ( 337 calls)
1275
+ pcg:hs_1psi : 2.21s CPU 2.30s WALL ( 1678 calls)
1276
+ pcg:ortho : 0.04s CPU 0.04s WALL ( 2015 calls)
1277
+ pcg:move1 : 0.01s CPU 0.01s WALL ( 1678 calls)
1278
+ pcg:move2 : 0.00s CPU 0.00s WALL ( 387 calls)
1279
+ rotHSw : 0.08s CPU 0.08s WALL ( 400 calls)
1280
+ rotHSw:hc : 0.03s CPU 0.03s WALL ( 400 calls)
1281
+ rotHSw:diag : 0.02s CPU 0.02s WALL ( 400 calls)
1282
+ rotHSw:evc : 0.04s CPU 0.04s WALL ( 400 calls)
1283
+ rotHSw:hc:s1 : 0.00s CPU 0.00s WALL ( 400 calls)
1284
+ rotHSw:hc:s2 : 0.00s CPU 0.00s WALL ( 400 calls)
1285
+ rotHSw:hc:s3 : 0.00s CPU 0.00s WALL ( 400 calls)
1286
+ rotHSw:hc:s4 : 0.00s CPU 0.00s WALL ( 400 calls)
1287
+ rotHSw:ev:s5 : 0.00s CPU 0.00s WALL ( 400 calls)
1288
+ rotHSw:ev:s6 : 0.00s CPU 0.00s WALL ( 400 calls)
1289
+ rotHSw:ev:s7 : 0.00s CPU 0.00s WALL ( 400 calls)
1290
+ h_psi : 2.38s CPU 2.47s WALL ( 1750 calls)
1291
+ s_psi : 0.06s CPU 0.06s WALL ( 1750 calls)
1292
+ g_psi : 0.03s CPU 0.03s WALL ( 2015 calls)
1293
+
1294
+ Called by h_psi:
1295
+ h_psi:calbec : 0.14s CPU 0.14s WALL ( 1750 calls)
1296
+ vloc_psi : 2.15s CPU 2.23s WALL ( 1750 calls)
1297
+ 0.00s GPU ( 1750 calls)
1298
+ add_vuspsi : 0.07s CPU 0.08s WALL ( 1750 calls)
1299
+
1300
+ General routines
1301
+ calbec : 0.15s CPU 0.16s WALL ( 1966 calls)
1302
+ fft : 0.13s CPU 0.13s WALL ( 115 calls)
1303
+ ffts : 0.00s CPU 0.00s WALL ( 14 calls)
1304
+ fftw : 1.94s CPU 2.02s WALL ( 12714 calls)
1305
+ interpolate : 0.00s CPU 0.00s WALL ( 7 calls)
1306
+
1307
+ Parallel routines
1308
+
1309
+ PWSCF : 4.42s CPU 5.10s WALL
1310
+
1311
+
1312
+ This run was terminated on: 11:43:32 4Mar2026
1313
+
1314
+ =------------------------------------------------------------------------------=
1315
+ JOB DONE.
1316
+ =------------------------------------------------------------------------------=