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Datasets:
atomology
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WannierDatasets

Tags:
physics
Wannier functions
License:
Dataset card Files
xet
 Community
qiaojunfeng commited on
Commit
c84af99
·
1 Parent(s): 5e61040

Add Si2 valence coarse

Browse files
Files changed (36) hide show
  1. datasets/Si2_valence_coarse/Si2.amn +3 -0
  2. datasets/Si2_valence_coarse/Si2.eig +3 -0
  3. datasets/Si2_valence_coarse/Si2.mmn +3 -0
  4. datasets/Si2_valence_coarse/Si2.win +57 -0
  5. datasets/Si2_valence_coarse/UNK00001.1 +3 -0
  6. datasets/Si2_valence_coarse/UNK00002.1 +3 -0
  7. datasets/Si2_valence_coarse/UNK00003.1 +3 -0
  8. datasets/Si2_valence_coarse/UNK00004.1 +3 -0
  9. datasets/Si2_valence_coarse/UNK00005.1 +3 -0
  10. datasets/Si2_valence_coarse/UNK00006.1 +3 -0
  11. datasets/Si2_valence_coarse/UNK00007.1 +3 -0
  12. datasets/Si2_valence_coarse/UNK00008.1 +3 -0
  13. datasets/Si2_valence_coarse/inputs/Si2.win +1 -0
  14. datasets/Si2_valence_coarse/inputs/bands.in +555 -0
  15. datasets/Si2_valence_coarse/inputs/nscf.in +52 -0
  16. datasets/Si2_valence_coarse/inputs/p2w.in +9 -0
  17. datasets/Si2_valence_coarse/inputs/run.sh +29 -0
  18. datasets/Si2_valence_coarse/inputs/scf.in +39 -0
  19. datasets/Si2_valence_coarse/outputs/Si2.chk +3 -0
  20. datasets/Si2_valence_coarse/outputs/Si2.nnkp +3 -0
  21. datasets/Si2_valence_coarse/outputs/Si2.wout +3 -0
  22. datasets/Si2_valence_coarse/outputs/Si2_00001.xsf +3 -0
  23. datasets/Si2_valence_coarse/outputs/Si2_00002.xsf +3 -0
  24. datasets/Si2_valence_coarse/outputs/Si2_00003.xsf +3 -0
  25. datasets/Si2_valence_coarse/outputs/Si2_00004.xsf +3 -0
  26. datasets/Si2_valence_coarse/outputs/Si2_band.dat +3 -0
  27. datasets/Si2_valence_coarse/outputs/Si2_band.gnu +3 -0
  28. datasets/Si2_valence_coarse/outputs/Si2_band.kpt +3 -0
  29. datasets/Si2_valence_coarse/outputs/Si2_band.labelinfo.dat +3 -0
  30. datasets/Si2_valence_coarse/outputs/Si2_tb.dat +3 -0
  31. datasets/Si2_valence_coarse/outputs/Si2_wsvec.dat +3 -0
  32. datasets/Si2_valence_coarse/outputs/bands.out +0 -0
  33. datasets/Si2_valence_coarse/outputs/nscf.out +320 -0
  34. datasets/Si2_valence_coarse/outputs/p2w.out +139 -0
  35. datasets/Si2_valence_coarse/outputs/qe_bands.xml +3 -0
  36. datasets/Si2_valence_coarse/outputs/scf.out +1152 -0
datasets/Si2_valence_coarse/Si2.amn ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:b6408cce77cf205ba9d5de15234acd9b7055ae3abd6be313428fdf316206bfa3
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+ size 8675
datasets/Si2_valence_coarse/Si2.eig ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:2feb9578ee1b6619f130d1078c761d0752e4359952a09c3ac1fda530dcedfa62
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+ size 1248
datasets/Si2_valence_coarse/Si2.mmn ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:2542fa4d7203fd6eda6ede947f8d0e30fd0a024eeea3f2b661781b15adbb729f
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+ size 41251
datasets/Si2_valence_coarse/Si2.win ADDED
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1
+ # restart = plot
2
+ write_tb = true
3
+
4
+ bands_plot = .true.
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+ conv_tol = 2.0000000000d-10
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+ conv_window = 3
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+ fermi_energy = 6.5283
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+ mp_grid = 2 2 2
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+ num_cg_steps = 200
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+ num_iter = 4000
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+ num_wann = 4
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+ spn_formatted = .true.
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+
14
+ wannier_plot = .true.
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+ # wannier_plot_format = cube
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+ wannier_plot_supercell = 3
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+ # wvfn_formatted = .true.
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+
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+ begin atoms_frac
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+ Si 0.0000000000 0.0000000000 0.0000000000
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+ Si 0.2500000000 0.2500000000 0.2500000000
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+ end atoms_frac
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+
24
+ begin projections
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+ c= 0.67882,-0.67882,-0.67882:s
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+ c=-0.67882,-0.67882, 0.67882:s
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+ c=-0.67882, 0.67882,-0.67882:s
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+ c= 0.67882, 0.67882, 0.67882:s
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+ end projections
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+
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+ begin unit_cell_cart
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+ ang
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+ 0.0000000000 2.7152650000 2.7152650000
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+ 2.7152650000 0.0000000000 2.7152650000
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+ 2.7152650000 2.7152650000 0.0000000000
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+ end unit_cell_cart
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+
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+ begin kpoint_path
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+ G 0.000 0.000 0.000 X 0.500 0.000 0.500
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+ X 0.500 0.000 0.500 U 0.625 0.250 0.625
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+ U 0.625 0.250 0.625 K 0.375 0.375 0.750
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+ K 0.375 0.375 0.750 G 0.000 0.000 0.000
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+ G 0.000 0.000 0.000 L 0.500 0.500 0.500
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+ L 0.500 0.500 0.500 W 0.500 0.250 0.750
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+ W 0.500 0.250 0.750 X 0.500 0.000 0.500
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+ end kpoint_path
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+
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+ begin kpoints
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+ 0.00000000 0.00000000 0.00000000 1.250000e-01
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+ 0.00000000 0.00000000 0.50000000 1.250000e-01
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+ 0.00000000 0.50000000 0.00000000 1.250000e-01
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+ 0.00000000 0.50000000 0.50000000 1.250000e-01
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+ 0.50000000 0.00000000 0.00000000 1.250000e-01
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+ 0.50000000 0.00000000 0.50000000 1.250000e-01
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+ 0.50000000 0.50000000 0.00000000 1.250000e-01
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+ 0.50000000 0.50000000 0.50000000 1.250000e-01
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+ end kpoints
datasets/Si2_valence_coarse/UNK00001.1 ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:152be59e7c86aa46f0e4742e8fdb1c6871a05d8fef45fdc2c32bd9315e90f3ce
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+ size 1000060
datasets/Si2_valence_coarse/UNK00002.1 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:e676a2b00a144b6ae29d40f98a4aaaee6b66625f0c0085de7935963fa4a81cb9
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+ size 1000060
datasets/Si2_valence_coarse/UNK00003.1 ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:fe38e828942d3975734d1e15d3c352fd66a3292a32578a817ed73e9a55413754
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+ size 1000060
datasets/Si2_valence_coarse/UNK00004.1 ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:5164e1f4b60d250e85988ab4277ba028b772fc2fafb84a82c1d1b620ca822d50
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+ size 1000060
datasets/Si2_valence_coarse/UNK00005.1 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:a58cb43e9b5093fd25c0a7fe5d75c30b67c1633221288af7a02a1b057c6d2abd
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+ size 1000060
datasets/Si2_valence_coarse/UNK00006.1 ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:c1ff7449dcfa9937ba2f32140e0b6e53130102173a3c992d77b294d2c64cad21
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+ size 1000060
datasets/Si2_valence_coarse/UNK00007.1 ADDED
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+ oid sha256:03a18ea1a70c1cdb82832cd3da92dcda617436816890b89fe084767014146e09
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datasets/Si2_valence_coarse/UNK00008.1 ADDED
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+ size 1000060
datasets/Si2_valence_coarse/inputs/Si2.win ADDED
@@ -0,0 +1 @@
 
 
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+ ../Si2.win
datasets/Si2_valence_coarse/inputs/bands.in ADDED
@@ -0,0 +1,555 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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_PBEsol_efficiency/'
9
+ restart_mode = 'from_scratch'
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+ tprnfor = .true.
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+ tstress = .true.
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+ verbosity = 'high'
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+ /
14
+ &SYSTEM
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+ degauss = 1.0000000000d-02
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+ ecutrho = 2.4000000000d+02
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+ ecutwfc = 3.0000000000d+01
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+ ibrav = 0
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+ nat = 2
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+ nbnd = 4
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+ noinv = .true.
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+ nosym = .true.
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+ ntyp = 1
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+ occupations = 'smearing'
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+ smearing = 'cold'
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+ /
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+ &ELECTRONS
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+ conv_thr = 4.0000000000d-10
29
+ diago_full_acc = .true.
30
+ electron_maxstep = 80
31
+ mixing_beta = 4.0000000000d-01
32
+ startingpot = 'file'
33
+ /
34
+ ATOMIC_SPECIES
35
+ Si 28.085 Si.pbesol-n-rrkjus_psl.1.0.0.UPF
36
+ ATOMIC_POSITIONS crystal
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+ Si 0.0000000000 0.0000000000 0.0000000000
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+ Si 0.2500000000 0.2500000000 0.2500000000
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+ CELL_PARAMETERS angstrom
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+ 0.0000000000 2.7152650000 2.7152650000
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+ 2.7152650000 0.0000000000 2.7152650000
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+ 2.7152650000 2.7152650000 0.0000000000
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+ K_POINTS crystal
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+ 511
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+ 0.000000 0.000000 0.000000 1.0
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+ 0.005000 0.000000 0.005000 1.0
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+ 0.010000 0.000000 0.010000 1.0
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+ 0.015000 0.000000 0.015000 1.0
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datasets/Si2_valence_coarse/inputs/nscf.in ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
+ calculation = 'nscf'
3
+ etot_conv_thr = 2.0000000000d-05
4
+ forc_conv_thr = 1.0000000000d-04
5
+ max_seconds = 4.1040000000d+04
6
+ outdir = './out/'
7
+ prefix = 'Si2'
8
+ pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
9
+ restart_mode = 'from_scratch'
10
+ tprnfor = .true.
11
+ tstress = .true.
12
+ verbosity = 'high'
13
+ /
14
+ &SYSTEM
15
+ degauss = 1.0000000000d-02
16
+ ecutrho = 2.4000000000d+02
17
+ ecutwfc = 3.0000000000d+01
18
+ ibrav = 0
19
+ nat = 2
20
+ nbnd = 4
21
+ noinv = .true.
22
+ nosym = .true.
23
+ ntyp = 1
24
+ occupations = 'smearing'
25
+ smearing = 'cold'
26
+ /
27
+ &ELECTRONS
28
+ conv_thr = 4.0000000000d-10
29
+ diago_full_acc = .true.
30
+ electron_maxstep = 80
31
+ mixing_beta = 4.0000000000d-01
32
+ startingpot = 'file'
33
+ /
34
+ ATOMIC_SPECIES
35
+ Si 28.085 Si.pbesol-n-rrkjus_psl.1.0.0.UPF
36
+ ATOMIC_POSITIONS crystal
37
+ Si 0.0000000000 0.0000000000 0.0000000000
38
+ Si 0.2500000000 0.2500000000 0.2500000000
39
+ CELL_PARAMETERS angstrom
40
+ 0.0000000000 2.7152650000 2.7152650000
41
+ 2.7152650000 0.0000000000 2.7152650000
42
+ 2.7152650000 2.7152650000 0.0000000000
43
+ K_POINTS crystal
44
+ 8
45
+ 0.00000000 0.00000000 0.00000000 1.250000e-01
46
+ 0.00000000 0.00000000 0.50000000 1.250000e-01
47
+ 0.00000000 0.50000000 0.00000000 1.250000e-01
48
+ 0.00000000 0.50000000 0.50000000 1.250000e-01
49
+ 0.50000000 0.00000000 0.00000000 1.250000e-01
50
+ 0.50000000 0.00000000 0.50000000 1.250000e-01
51
+ 0.50000000 0.50000000 0.00000000 1.250000e-01
52
+ 0.50000000 0.50000000 0.50000000 1.250000e-01
datasets/Si2_valence_coarse/inputs/p2w.in ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ &INPUTPP
2
+ outdir = './out/'
3
+ prefix = 'Si2'
4
+ seedname = 'Si2'
5
+ ! spn_formatted = .true.
6
+ write_unk = .true.
7
+ ! reduce_unk = .true.
8
+ ! wvfn_formatted = .true.
9
+ /
datasets/Si2_valence_coarse/inputs/run.sh ADDED
@@ -0,0 +1,29 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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
+
12
+ F='scf'
13
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
14
+
15
+ F='bands'
16
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
17
+ cp out/Si2.xml qe_bands.xml
18
+
19
+ F='nscf'
20
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
21
+
22
+ F='Si2.win'
23
+ mpirun -n $NP $W90X -pp $F
24
+
25
+ F='p2w'
26
+ mpirun -n $NP $P2WX -in $F.in > $F.out
27
+
28
+ F='Si2.win'
29
+ mpirun -n $NP $W90X $F
datasets/Si2_valence_coarse/inputs/scf.in ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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_PBEsol_efficiency/'
9
+ tprnfor = .true.
10
+ tstress = .true.
11
+ verbosity = 'high'
12
+ /
13
+ &SYSTEM
14
+ degauss = 1.0000000000d-02
15
+ ecutrho = 2.4000000000d+02
16
+ ecutwfc = 3.0000000000d+01
17
+ ibrav = 0
18
+ nat = 2
19
+ nosym = .false.
20
+ ntyp = 1
21
+ occupations = 'smearing'
22
+ smearing = 'cold'
23
+ /
24
+ &ELECTRONS
25
+ conv_thr = 4.0000000000d-10
26
+ electron_maxstep = 80
27
+ mixing_beta = 4.0000000000d-01
28
+ /
29
+ ATOMIC_SPECIES
30
+ Si 28.085 Si.pbesol-n-rrkjus_psl.1.0.0.UPF
31
+ ATOMIC_POSITIONS crystal
32
+ Si 0.0000000000 0.0000000000 0.0000000000
33
+ Si 0.2500000000 0.2500000000 0.2500000000
34
+ K_POINTS automatic
35
+ 6 6 6 0 0 0
36
+ CELL_PARAMETERS angstrom
37
+ 0.0000000000 2.7152650000 2.7152650000
38
+ 2.7152650000 0.0000000000 2.7152650000
39
+ 2.7152650000 2.7152650000 0.0000000000
datasets/Si2_valence_coarse/outputs/Si2.chk ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:b26a2fa3903d6fe2b78f59be7c25932f25c0e437d438aeab066e79f6de460548
3
+ size 19121
datasets/Si2_valence_coarse/outputs/Si2.nnkp ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:f1c7bbb0e9175d781c1cfdc11c3d19502f72811fde815d84038b4c069d79d56c
3
+ size 3392
datasets/Si2_valence_coarse/outputs/Si2.wout ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:e7027758ec6ad0da16045a3dc873ef2a59ed84986aefd2d0ff8c1f383ab09f4a
3
+ size 22624
datasets/Si2_valence_coarse/outputs/Si2_00001.xsf ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:720840eef6ebbea3c5bfc775cb2cbbe77babb626f83dc2268a75413f9d412b1d
3
+ size 5555421
datasets/Si2_valence_coarse/outputs/Si2_00002.xsf ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:ea96331b41fffc46bc90771d3456020114e8349d47c1c2fcf3a8c48cc1b80cfe
3
+ size 5555421
datasets/Si2_valence_coarse/outputs/Si2_00003.xsf ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:d8fc8f3a88f4bcff02f022373813ddd3808e7464de554e7778396023b5a24f42
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+ size 5555421
datasets/Si2_valence_coarse/outputs/Si2_00004.xsf ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ size 5555421
datasets/Si2_valence_coarse/outputs/Si2_band.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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datasets/Si2_valence_coarse/outputs/Si2_band.gnu ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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3
+ size 615
datasets/Si2_valence_coarse/outputs/Si2_band.kpt ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:cf752bcd7cc4ce401902a5920ba3fe77f2618eb5e8a75ed3df1e58053c978328
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+ size 21986
datasets/Si2_valence_coarse/outputs/Si2_band.labelinfo.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:488d9cc38f09289028bed1e6e28b17b8dc2dc0a6ff75a9f13901d2101dee0286
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+ size 872
datasets/Si2_valence_coarse/outputs/Si2_tb.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:dc97197612ef037ad3a45d95ef4b62a414e073d3dbabee8e4378e98578ffcb02
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datasets/Si2_valence_coarse/outputs/Si2_wsvec.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:4eac4abb0645e52950f7b60e533ce657f4689cbc8f240d2c6379a72b6bf6e365
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+ size 18881
datasets/Si2_valence_coarse/outputs/bands.out ADDED
The diff for this file is too large to render. See raw diff
 
datasets/Si2_valence_coarse/outputs/nscf.out ADDED
@@ -0,0 +1,320 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ Program PWSCF v.7.5 starts on 2Apr2026 at 13: 4:58
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
+ 26914 MiB available memory on the printing compute node when the environment starts
21
+
22
+ Reading input from nscf.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
+
29
+ Atomic positions and unit cell read from directory:
30
+ ./out/Si2.save/
31
+
32
+
33
+ K-points division: npool = 4
34
+ R & G space division: proc/nbgrp/npool/nimage = 2
35
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
36
+ a serial algorithm will be used
37
+
38
+
39
+ Parallelization info
40
+ --------------------
41
+ sticks: dense smooth PW G-vecs: dense smooth PW
42
+ Min 429 216 63 8444 2992 482
43
+ Max 430 217 64 8445 2993 483
44
+ Sum 859 433 127 16889 5985 965
45
+
46
+ Using Slab Decomposition
47
+
48
+
49
+
50
+ bravais-lattice index = 0
51
+ lattice parameter (alat) = 7.2565 a.u.
52
+ unit-cell volume = 270.1863 (a.u.)^3
53
+ number of atoms/cell = 2
54
+ number of atomic types = 1
55
+ number of electrons = 8.00
56
+ number of Kohn-Sham states= 4
57
+ kinetic-energy cutoff = 30.0000 Ry
58
+ charge density cutoff = 240.0000 Ry
59
+ Exchange-correlation= PBESOL
60
+ ( 1 4 10 8 0 0 0)
61
+
62
+ celldm(1)= 7.256481 celldm(2)= 0.000000 celldm(3)= 0.000000
63
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
64
+
65
+ crystal axes: (cart. coord. in units of alat)
66
+ a(1) = ( 0.000000 0.707107 0.707107 )
67
+ a(2) = ( 0.707107 0.000000 0.707107 )
68
+ a(3) = ( 0.707107 0.707107 0.000000 )
69
+
70
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
71
+ b(1) = ( -0.707107 0.707107 0.707107 )
72
+ b(2) = ( 0.707107 -0.707107 0.707107 )
73
+ b(3) = ( 0.707107 0.707107 -0.707107 )
74
+
75
+
76
+ PseudoPot. # 1 for Si read from file:
77
+ ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/Si.pbesol-n-rrkjus_psl.1.0.0.UPF
78
+ MD5 check sum: c4212819de858c94c3a1644338846ac9
79
+ Pseudo is Ultrasoft + core correction, Zval = 4.0
80
+ Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079
81
+ Using radial grid of 1141 points, 6 beta functions with:
82
+ l(1) = 0
83
+ l(2) = 0
84
+ l(3) = 1
85
+ l(4) = 1
86
+ l(5) = 2
87
+ l(6) = 2
88
+ Q(r) pseudized with 0 coefficients
89
+
90
+
91
+ atomic species valence mass pseudopotential
92
+ Si 4.00 28.08500 Si( 1.00)
93
+
94
+ No symmetry found
95
+
96
+
97
+ s frac. trans.
98
+
99
+ isym = 1 identity
100
+
101
+ cryst. s( 1) = ( 1 0 0 )
102
+ ( 0 1 0 )
103
+ ( 0 0 1 )
104
+
105
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
106
+ ( 0.0000000 1.0000000 0.0000000 )
107
+ ( 0.0000000 0.0000000 1.0000000 )
108
+
109
+
110
+ Cartesian axes
111
+
112
+ site n. atom positions (alat units)
113
+ 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
114
+ 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 )
115
+
116
+ Crystallographic axes
117
+
118
+ site n. atom positions (cryst. coord.)
119
+ 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
120
+ 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
121
+
122
+ number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
123
+ cart. coord. in units 2pi/alat
124
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
125
+ k( 2) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.2500000
126
+ k( 3) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.2500000
127
+ k( 4) = ( 0.7071068 0.0000000 0.0000000), wk = 0.2500000
128
+ k( 5) = ( -0.3535534 0.3535534 0.3535534), wk = 0.2500000
129
+ k( 6) = ( 0.0000000 0.7071068 0.0000000), wk = 0.2500000
130
+ k( 7) = ( 0.0000000 0.0000000 0.7071068), wk = 0.2500000
131
+ k( 8) = ( 0.3535534 0.3535534 0.3535534), wk = 0.2500000
132
+
133
+ cryst. coord.
134
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
135
+ k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.2500000
136
+ k( 3) = ( 0.0000000 0.5000000 0.0000000), wk = 0.2500000
137
+ k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.2500000
138
+ k( 5) = ( 0.5000000 0.0000000 0.0000000), wk = 0.2500000
139
+ k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.2500000
140
+ k( 7) = ( 0.5000000 0.5000000 0.0000000), wk = 0.2500000
141
+ k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
142
+
143
+ Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
144
+
145
+ Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25)
146
+
147
+ Dynamical RAM for wfc: 0.02 MB
148
+
149
+ Dynamical RAM for wfc (w. buffer): 0.02 MB
150
+
151
+ Dynamical RAM for str. fact: 0.13 MB
152
+
153
+ Dynamical RAM for local pot: 0.00 MB
154
+
155
+ Dynamical RAM for nlocal pot: 0.21 MB
156
+
157
+ Dynamical RAM for qrad: 1.24 MB
158
+
159
+ Dynamical RAM for rho,v,vnew: 0.92 MB
160
+
161
+ Dynamical RAM for G-vectors: 0.51 MB
162
+
163
+ Dynamical RAM for h,s,v(r/c): 0.00 MB
164
+
165
+ Dynamical RAM for <psi|beta>: 0.00 MB
166
+
167
+ Dynamical RAM for psi: 0.05 MB
168
+
169
+ Dynamical RAM for hpsi: 0.05 MB
170
+
171
+ Dynamical RAM for spsi: 0.05 MB
172
+
173
+ Dynamical RAM for wfcinit/wfcrot: 0.05 MB
174
+
175
+ Dynamical RAM for addusdens: 6.15 MB
176
+
177
+ Estimated static dynamical RAM per process > 4.18 MB
178
+
179
+ Estimated max dynamical RAM per process > 10.33 MB
180
+
181
+ Estimated total dynamical RAM > 82.63 MB
182
+
183
+ The potential is recalculated from file :
184
+ ./out/Si2.save/charge-density
185
+
186
+ Starting wfcs are 8 randomized atomic wfcs
187
+
188
+ Band Structure Calculation
189
+ Davidson diagonalization with overlap
190
+
191
+ Computing kpt #: 1 of 2 on this pool
192
+ total cpu time spent up to now is 0.5 secs
193
+
194
+ Computing kpt #: 2 of 2 on this pool
195
+ total cpu time spent up to now is 0.5 secs
196
+
197
+ ethr = 5.00E-12, avg # of iterations = 31.9
198
+
199
+ total cpu time spent up to now is 0.5 secs
200
+
201
+ End of band structure calculation
202
+
203
+ k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev):
204
+
205
+ -5.8262 6.1656 6.1656 6.1656
206
+
207
+ occupation numbers
208
+ 1.0000 1.0000 1.0000 1.0000
209
+
210
+ k = 0.3536 0.3536-0.3536 ( 754 PWs) bands (ev):
211
+
212
+ -3.4770 -0.8527 4.9603 4.9603
213
+
214
+ occupation numbers
215
+ 1.0000 1.0000 1.0000 1.0000
216
+
217
+ k = 0.3536-0.3536 0.3536 ( 754 PWs) bands (ev):
218
+
219
+ -3.4770 -0.8527 4.9603 4.9603
220
+
221
+ occupation numbers
222
+ 1.0000 1.0000 1.0000 1.0000
223
+
224
+ k = 0.7071 0.0000 0.0000 ( 740 PWs) bands (ev):
225
+
226
+ -1.6667 -1.6667 3.2885 3.2885
227
+
228
+ occupation numbers
229
+ 1.0000 1.0000 1.0000 1.0000
230
+
231
+ k =-0.3536 0.3536 0.3536 ( 754 PWs) bands (ev):
232
+
233
+ -3.4770 -0.8527 4.9603 4.9603
234
+
235
+ occupation numbers
236
+ 1.0000 1.0000 1.0000 1.0000
237
+
238
+ k = 0.0000 0.7071 0.0000 ( 740 PWs) bands (ev):
239
+
240
+ -1.6667 -1.6667 3.2885 3.2885
241
+
242
+ occupation numbers
243
+ 1.0000 1.0000 1.0000 1.0000
244
+
245
+ k = 0.0000 0.0000 0.7071 ( 740 PWs) bands (ev):
246
+
247
+ -1.6667 -1.6667 3.2885 3.2885
248
+
249
+ occupation numbers
250
+ 1.0000 1.0000 1.0000 1.0000
251
+
252
+ k = 0.3536 0.3536 0.3536 ( 754 PWs) bands (ev):
253
+
254
+ -3.4770 -0.8527 4.9603 4.9603
255
+
256
+ occupation numbers
257
+ 1.0000 1.0000 1.0000 1.0000
258
+
259
+ the Fermi energy is 7.0664 ev
260
+ (compare with: 6.5283 eV, computed in scf)
261
+
262
+ Writing all to output data dir ./out/Si2.save/ :
263
+ XML data file, pseudopotentials, collected wavefunctions
264
+
265
+ init_run : 0.26s CPU 0.26s WALL ( 1 calls)
266
+ electrons : 0.06s CPU 0.06s WALL ( 1 calls)
267
+
268
+ Called by init_run:
269
+ wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
270
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
271
+ wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 2 calls)
272
+ potinit : 0.03s CPU 0.03s WALL ( 1 calls)
273
+ hinit0 : 0.21s CPU 0.22s WALL ( 1 calls)
274
+
275
+ Called by electrons:
276
+ c_bands : 0.06s CPU 0.06s WALL ( 1 calls)
277
+ v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
278
+ v_h : 0.00s CPU 0.00s WALL ( 1 calls)
279
+ v_xc : 0.01s CPU 0.01s WALL ( 1 calls)
280
+ newd : 0.01s CPU 0.01s WALL ( 1 calls)
281
+
282
+ Called by c_bands:
283
+ init_us_2 : 0.00s CPU 0.00s WALL ( 2 calls)
284
+ cegterg : 0.04s CPU 0.04s WALL ( 4 calls)
285
+
286
+ Called by sum_band:
287
+
288
+ Called by *egterg:
289
+ cdiaghg : 0.00s CPU 0.00s WALL ( 69 calls)
290
+ cegterg:over : 0.00s CPU 0.00s WALL ( 67 calls)
291
+ cegterg:upda : 0.00s CPU 0.00s WALL ( 67 calls)
292
+ cegterg:last : 0.00s CPU 0.00s WALL ( 60 calls)
293
+ h_psi : 0.03s CPU 0.04s WALL ( 73 calls)
294
+ s_psi : 0.00s CPU 0.00s WALL ( 73 calls)
295
+ g_psi : 0.00s CPU 0.00s WALL ( 67 calls)
296
+
297
+ Called by h_psi:
298
+ h_psi:calbec : 0.00s CPU 0.00s WALL ( 73 calls)
299
+ vloc_psi : 0.03s CPU 0.03s WALL ( 73 calls)
300
+ 0.00s GPU ( 73 calls)
301
+ add_vuspsi : 0.00s CPU 0.00s WALL ( 73 calls)
302
+
303
+ General routines
304
+ calbec : 0.00s CPU 0.00s WALL ( 73 calls)
305
+ fft : 0.11s CPU 0.11s WALL ( 13 calls)
306
+ ffts : 0.02s CPU 0.02s WALL ( 1 calls)
307
+ fftw : 0.03s CPU 0.03s WALL ( 506 calls)
308
+ interpolate : 0.02s CPU 0.02s WALL ( 1 calls)
309
+ davcio : 0.00s CPU 0.00s WALL ( 4 calls)
310
+
311
+ Parallel routines
312
+
313
+ PWSCF : 0.49s CPU 0.51s WALL
314
+
315
+
316
+ This run was terminated on: 13: 4:59 2Apr2026
317
+
318
+ =------------------------------------------------------------------------------=
319
+ JOB DONE.
320
+ =------------------------------------------------------------------------------=
datasets/Si2_valence_coarse/outputs/p2w.out ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ Program PW2WANNIER v.7.5 starts on 2Apr2026 at 13: 6:50
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
+ 26161 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= PBESOL
32
+ ( 1 4 10 8 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 107 54 15 2110 747 120
41
+ Max 108 55 16 2113 750 123
42
+ Sum 859 433 127 16889 5985 965
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 ( 4)
62
+ - All guiding functions are given
63
+
64
+ Projections:
65
+ 0.176777 -0.176777 -0.176777 0 1 1 1.000000
66
+ -0.176777 -0.176777 0.176777 0 1 1 1.000000
67
+ -0.176777 0.176777 -0.176777 0 1 1 1.000000
68
+ 0.176777 0.176777 0.176777 0 1 1 1.000000
69
+
70
+ Reading data about k-point neighbours
71
+
72
+ All neighbours are found
73
+
74
+ Opening pp-files
75
+
76
+
77
+ --------------------------
78
+ *** Compute A projections
79
+ --------------------------
80
+
81
+ Number of local k points = 8
82
+ 1 2 3 4 5 6 7 8
83
+ AMN calculated
84
+
85
+ ---------------
86
+ *** Compute M
87
+ ---------------
88
+
89
+ Number of local k points = 8
90
+ 1 2 3 4 5 6 7 8
91
+ MMN calculated
92
+
93
+ -----------------------------------
94
+ *** Orbital terms are not computed
95
+ -----------------------------------
96
+
97
+ -----------------------------------
98
+ *** SHC terms are not computed
99
+ -----------------------------------
100
+
101
+ ----------------
102
+ *** Write bands
103
+ ----------------
104
+
105
+
106
+ --------------------
107
+ *** Write plot info
108
+ --------------------
109
+
110
+ Number of local k points = 8
111
+ 1 2 3 4 5 6 7 8
112
+ UNK written
113
+
114
+ -----------------------------
115
+ *** Parity info is not printed
116
+ -----------------------------
117
+
118
+ ------------
119
+ *** Stop pp
120
+ ------------
121
+
122
+
123
+ init_pw2wan : 0.30s CPU 0.40s WALL ( 1 calls)
124
+ compute_amn : 0.07s CPU 0.07s WALL ( 1 calls)
125
+ compute_mmn : 0.04s CPU 0.04s WALL ( 1 calls)
126
+ write_unk : 0.00s CPU 0.01s WALL ( 1 calls)
127
+
128
+ Internal routines:
129
+ compute_u_kb : 0.03s CPU 0.03s WALL ( 64 calls)
130
+
131
+ PW2WANNIER : 0.41s CPU 0.52s WALL
132
+
133
+
134
+ This run was terminated on: 13: 6:51 2Apr2026
135
+
136
+ =------------------------------------------------------------------------------=
137
+ JOB DONE.
138
+ =------------------------------------------------------------------------------=
139
+
datasets/Si2_valence_coarse/outputs/qe_bands.xml ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:df86fdc725de47a2198f39986d442f4644c389f7d8caca715981cba606853a71
3
+ size 425120
datasets/Si2_valence_coarse/outputs/scf.out ADDED
@@ -0,0 +1,1152 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ Program PWSCF v.7.5 starts on 2Apr2026 at 13: 4:53
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
+ 26980 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 429 216 69 8444 2992 533
41
+ Max 430 217 70 8445 2993 534
42
+ Sum 859 433 139 16889 5985 1067
43
+
44
+ Using Slab Decomposition
45
+
46
+
47
+
48
+ bravais-lattice index = 0
49
+ lattice parameter (alat) = 7.2565 a.u.
50
+ unit-cell volume = 270.1863 (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 = 30.0000 Ry
56
+ charge density cutoff = 240.0000 Ry
57
+ scf convergence threshold = 4.0E-10
58
+ mixing beta = 0.4000
59
+ number of iterations used = 8 plain mixing
60
+ Exchange-correlation= PBESOL
61
+ ( 1 4 10 8 0 0 0)
62
+
63
+ celldm(1)= 7.256481 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/SSSP_1.1.2_PBEsol_efficiency/Si.pbesol-n-rrkjus_psl.1.0.0.UPF
79
+ MD5 check sum: c4212819de858c94c3a1644338846ac9
80
+ Pseudo is Ultrasoft + core correction, Zval = 4.0
81
+ Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079
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) = ( 0.0000000 0.0000000 0.0000000 )
632
+ 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 )
633
+
634
+ Crystallographic axes
635
+
636
+ site n. atom positions (cryst. coord.)
637
+ 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
638
+ 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
639
+
640
+ number of k points= 16 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
641
+ cart. coord. in units 2pi/alat
642
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
643
+ k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0740741
644
+ k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0740741
645
+ k( 4) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.0370370
646
+ k( 5) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0555556
647
+ k( 6) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.2222222
648
+ k( 7) = ( -0.2357023 -0.4714045 0.4714045), wk = 0.2222222
649
+ k( 8) = ( -0.1178511 -0.3535534 0.3535534), wk = 0.2222222
650
+ k( 9) = ( 0.0000000 -0.2357023 0.2357023), wk = 0.1111111
651
+ k( 10) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0555556
652
+ k( 11) = ( -0.1178511 -0.5892557 0.5892557), wk = 0.2222222
653
+ k( 12) = ( -0.0000000 -0.4714045 0.4714045), wk = 0.1111111
654
+ k( 13) = ( -0.7071068 0.0000000 0.0000000), wk = 0.0277778
655
+ k( 14) = ( -0.2357023 -0.4714045 0.7071068), wk = 0.2222222
656
+ k( 15) = ( -0.1178511 -0.3535534 0.5892557), wk = 0.2222222
657
+ k( 16) = ( -0.7071068 0.2357023 0.0000000), wk = 0.1111111
658
+
659
+ cryst. coord.
660
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
661
+ k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0740741
662
+ k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741
663
+ k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0370370
664
+ k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556
665
+ k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222
666
+ k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.2222222
667
+ k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.2222222
668
+ k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.1111111
669
+ k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556
670
+ k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.2222222
671
+ k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1111111
672
+ k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778
673
+ k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222
674
+ k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.2222222
675
+ k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.1111111
676
+
677
+ Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
678
+
679
+ Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32)
680
+
681
+ Dynamical RAM for wfc: 0.05 MB
682
+
683
+ Dynamical RAM for wfc (w. buffer): 0.23 MB
684
+
685
+ Dynamical RAM for str. fact: 0.13 MB
686
+
687
+ Dynamical RAM for local pot: 0.00 MB
688
+
689
+ Dynamical RAM for nlocal pot: 0.21 MB
690
+
691
+ Dynamical RAM for qrad: 1.24 MB
692
+
693
+ Dynamical RAM for rho,v,vnew: 0.92 MB
694
+
695
+ Dynamical RAM for rhoin: 0.31 MB
696
+
697
+ Dynamical RAM for rho*nmix: 2.06 MB
698
+
699
+ Dynamical RAM for G-vectors: 0.51 MB
700
+
701
+ Dynamical RAM for h,s,v(r/c): 0.01 MB
702
+
703
+ Dynamical RAM for <psi|beta>: 0.00 MB
704
+
705
+ Dynamical RAM for psi: 0.09 MB
706
+
707
+ Dynamical RAM for hpsi: 0.09 MB
708
+
709
+ Dynamical RAM for spsi: 0.09 MB
710
+
711
+ Dynamical RAM for wfcinit/wfcrot: 0.09 MB
712
+
713
+ Dynamical RAM for addusdens: 6.15 MB
714
+
715
+ Dynamical RAM for addusforce: 6.19 MB
716
+
717
+ Dynamical RAM for addusstress: 6.52 MB
718
+
719
+ Estimated static dynamical RAM per process > 4.69 MB
720
+
721
+ Estimated max dynamical RAM per process > 13.27 MB
722
+
723
+ Estimated total dynamical RAM > 93.82 MB
724
+
725
+ Initial potential from superposition of free atoms
726
+
727
+ starting charge 7.9989, renormalised to 8.0000
728
+ Starting wfcs are 8 randomized atomic wfcs
729
+
730
+ total cpu time spent up to now is 0.5 secs
731
+
732
+ per-process dynamical memory: 18.0 Mb
733
+
734
+ Self-consistent Calculation
735
+
736
+ iteration # 1 ecut= 30.00 Ry beta= 0.40
737
+ Davidson diagonalization with overlap
738
+
739
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
740
+ 60 MiB given to the printing process from OS
741
+ 17 MiB allocation reported by mallinfo(arena+hblkhd)
742
+ 26792 MiB available memory on the node where the printing process lives
743
+ ------------------
744
+ ethr = 1.00E-02, avg # of iterations = 3.5
745
+
746
+ Threshold (ethr) on eigenvalues was too large:
747
+ Diagonalizing with lowered threshold
748
+
749
+ Davidson diagonalization with overlap
750
+
751
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
752
+ 61 MiB given to the printing process from OS
753
+ 20 MiB allocation reported by mallinfo(arena+hblkhd)
754
+ 26791 MiB available memory on the node where the printing process lives
755
+ ------------------
756
+ ethr = 6.41E-04, avg # of iterations = 2.1
757
+
758
+ total cpu time spent up to now is 0.6 secs
759
+
760
+ total energy = -22.67819129 Ry
761
+ estimated scf accuracy < 0.05556985 Ry
762
+
763
+ iteration # 2 ecut= 30.00 Ry beta= 0.40
764
+ Davidson diagonalization with overlap
765
+
766
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
767
+ 61 MiB given to the printing process from OS
768
+ 21 MiB allocation reported by mallinfo(arena+hblkhd)
769
+ 26791 MiB available memory on the node where the printing process lives
770
+ ------------------
771
+ ethr = 6.95E-04, avg # of iterations = 1.4
772
+
773
+ total cpu time spent up to now is 0.7 secs
774
+
775
+ WARNING: integrated charge= 8.00001117, expected= 8.00000000
776
+
777
+ total energy = -22.67480353 Ry
778
+ estimated scf accuracy < 0.01511133 Ry
779
+
780
+ iteration # 3 ecut= 30.00 Ry beta= 0.40
781
+ Davidson diagonalization with overlap
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
+ 26791 MiB available memory on the node where the printing process lives
787
+ ------------------
788
+ ethr = 1.89E-04, avg # of iterations = 1.6
789
+
790
+ total cpu time spent up to now is 0.7 secs
791
+
792
+ WARNING: integrated charge= 8.00033485, expected= 8.00000000
793
+
794
+ total energy = -22.67555979 Ry
795
+ estimated scf accuracy < 0.00024684 Ry
796
+
797
+ iteration # 4 ecut= 30.00 Ry beta= 0.40
798
+ Davidson diagonalization with overlap
799
+
800
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
801
+ 61 MiB given to the printing process from OS
802
+ 21 MiB allocation reported by mallinfo(arena+hblkhd)
803
+ 26791 MiB available memory on the node where the printing process lives
804
+ ------------------
805
+ ethr = 3.09E-06, avg # of iterations = 5.6
806
+
807
+ total cpu time spent up to now is 0.8 secs
808
+
809
+ WARNING: integrated charge= 8.00030675, expected= 8.00000000
810
+
811
+ total energy = -22.67566243 Ry
812
+ estimated scf accuracy < 0.00000694 Ry
813
+
814
+ iteration # 5 ecut= 30.00 Ry beta= 0.40
815
+ Davidson diagonalization with overlap
816
+
817
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
818
+ 61 MiB given to the printing process from OS
819
+ 21 MiB allocation reported by mallinfo(arena+hblkhd)
820
+ 26791 MiB available memory on the node where the printing process lives
821
+ ------------------
822
+ ethr = 8.68E-08, avg # of iterations = 2.2
823
+
824
+ total cpu time spent up to now is 0.8 secs
825
+
826
+ WARNING: integrated charge= 8.00027417, expected= 8.00000000
827
+
828
+ total energy = -22.67565510 Ry
829
+ estimated scf accuracy < 0.00000023 Ry
830
+
831
+ iteration # 6 ecut= 30.00 Ry beta= 0.40
832
+ Davidson diagonalization with overlap
833
+
834
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
835
+ 61 MiB given to the printing process from OS
836
+ 21 MiB allocation reported by mallinfo(arena+hblkhd)
837
+ 26791 MiB available memory on the node where the printing process lives
838
+ ------------------
839
+ ethr = 2.83E-09, avg # of iterations = 2.4
840
+
841
+ total cpu time spent up to now is 0.9 secs
842
+
843
+ WARNING: integrated charge= 8.00028047, expected= 8.00000000
844
+
845
+ total energy = -22.67565618 Ry
846
+ estimated scf accuracy < 0.00000003 Ry
847
+
848
+ iteration # 7 ecut= 30.00 Ry beta= 0.40
849
+ Davidson diagonalization with overlap
850
+
851
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
852
+ 61 MiB given to the printing process from OS
853
+ 21 MiB allocation reported by mallinfo(arena+hblkhd)
854
+ 26791 MiB available memory on the node where the printing process lives
855
+ ------------------
856
+ ethr = 3.82E-10, avg # of iterations = 2.0
857
+
858
+ total cpu time spent up to now is 0.9 secs
859
+
860
+ End of self-consistent calculation
861
+
862
+ k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev):
863
+
864
+ -5.8262 6.1656 6.1656 6.1656 8.6838 8.6838 8.6838 9.4771
865
+
866
+ occupation numbers
867
+ 1.0000 1.0058 1.0058 1.0058 0.0000 0.0000 0.0000 0.0000
868
+
869
+ k = 0.1179 0.1179-0.1179 ( 748 PWs) bands (ev):
870
+
871
+ -5.4637 3.7643 5.7100 5.7100 8.4540 9.3356 9.3356 11.5626
872
+
873
+ occupation numbers
874
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
875
+
876
+ k = 0.2357 0.2357-0.2357 ( 757 PWs) bands (ev):
877
+
878
+ -4.4429 0.7966 5.1581 5.1581 7.8562 9.6179 9.6179 13.8776
879
+
880
+ occupation numbers
881
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
882
+
883
+ k =-0.3536-0.3536 0.3536 ( 754 PWs) bands (ev):
884
+
885
+ -3.4770 -0.8527 4.9603 4.9603 7.6294 9.4424 9.4424 13.6872
886
+
887
+ occupation numbers
888
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
889
+
890
+ k = 0.2357 0.0000 0.0000 ( 753 PWs) bands (ev):
891
+
892
+ -5.3405 4.1222 4.9568 4.9568 7.7915 10.3903 10.4789 10.4789
893
+
894
+ occupation numbers
895
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
896
+
897
+ k = 0.3536 0.1179-0.1179 ( 750 PWs) bands (ev):
898
+
899
+ -4.5217 1.7097 4.1465 4.4014 8.0485 10.1590 10.6241 11.2012
900
+
901
+ occupation numbers
902
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
903
+
904
+ k =-0.2357-0.4714 0.4714 ( 752 PWs) bands (ev):
905
+
906
+ -3.3200 -0.4768 3.3555 4.3737 8.1187 10.2183 10.7346 12.5119
907
+
908
+ occupation numbers
909
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
910
+
911
+ k =-0.1179-0.3536 0.3536 ( 757 PWs) bands (ev):
912
+
913
+ -3.7092 0.1283 3.0796 4.8586 8.5410 10.2166 10.3419 13.3723
914
+
915
+ occupation numbers
916
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
917
+
918
+ k = 0.0000-0.2357 0.2357 ( 748 PWs) bands (ev):
919
+
920
+ -4.8731 2.4332 3.7137 5.5987 9.1540 9.6797 9.9503 11.7470
921
+
922
+ occupation numbers
923
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
924
+
925
+ k = 0.4714 0.0000 0.0000 ( 749 PWs) bands (ev):
926
+
927
+ -3.9153 1.1477 3.7250 3.7250 6.7877 8.0417 13.3936 13.3936
928
+
929
+ occupation numbers
930
+ 1.0000 1.0000 1.0000 1.0000 0.0005 0.0000 0.0000 0.0000
931
+
932
+ k =-0.1179-0.5893 0.5893 ( 749 PWs) bands (ev):
933
+
934
+ -2.7450 -0.4109 2.4824 3.5886 7.1183 8.7907 13.5723 13.5936
935
+
936
+ occupation numbers
937
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
938
+
939
+ k =-0.0000-0.4714 0.4714 ( 740 PWs) bands (ev):
940
+
941
+ -2.5431 -0.6206 1.6880 4.0351 7.6284 11.8811 12.5990 13.1887
942
+
943
+ occupation numbers
944
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
945
+
946
+ k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev):
947
+
948
+ -1.6667 -1.6667 3.2885 3.2885 6.7583 6.7583 16.2201 16.2201
949
+
950
+ occupation numbers
951
+ 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000
952
+
953
+ k =-0.2357-0.4714 0.7071 ( 748 PWs) bands (ev):
954
+
955
+ -3.5267 0.5107 2.5451 3.8395 8.9438 9.7809 10.3456 13.1891
956
+
957
+ occupation numbers
958
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
959
+
960
+ k =-0.1179-0.3536 0.5893 ( 738 PWs) bands (ev):
961
+
962
+ -2.5324 -0.6982 2.1019 3.3647 9.4299 9.6569 12.1895 12.6240
963
+
964
+ occupation numbers
965
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
966
+
967
+ k =-0.7071 0.2357 0.0000 ( 742 PWs) bands (ev):
968
+
969
+ -1.5425 -1.5425 2.4686 2.4686 8.8253 8.8253 12.8685 12.8685
970
+
971
+ occupation numbers
972
+ 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
973
+
974
+ the Fermi energy is 6.5283 ev
975
+
976
+ WARNING: integrated charge= 8.00028114, expected= 8.00000000
977
+
978
+ ! total energy = -22.67565682 Ry
979
+ estimated scf accuracy < 3.7E-11 Ry
980
+ smearing contrib. (-TS) = 0.00000236 Ry
981
+ internal energy E=F+TS = -22.67565918 Ry
982
+
983
+ The total energy is F=E-TS. E is the sum of the following terms:
984
+ one-electron contribution = 5.17817857 Ry
985
+ hartree contribution = 1.08414711 Ry
986
+ xc contribution = -12.14068064 Ry
987
+ ewald contribution = -16.79730422 Ry
988
+
989
+ convergence has been achieved in 7 iterations
990
+
991
+ Forces acting on atoms (cartesian axes, Ry/au):
992
+
993
+ atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000
994
+ atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
995
+ The non-local contrib. to forces
996
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
997
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
998
+ The ionic contribution to forces
999
+ atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
1000
+ atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
1001
+ The local contribution to forces
1002
+ atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
1003
+ atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
1004
+ The core correction contribution to forces
1005
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
1006
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
1007
+ The Hubbard contrib. to forces
1008
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
1009
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
1010
+ The SCF correction term to forces
1011
+ atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
1012
+ atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
1013
+
1014
+ Total force = 0.000000 Total SCF correction = 0.000000
1015
+
1016
+
1017
+ Computing stress (Cartesian axis) and pressure
1018
+
1019
+ total stress (Ry/bohr**3) (kbar) P= 2.03
1020
+ 0.00001380 -0.00000000 -0.00000000 2.03 -0.00 -0.00
1021
+ -0.00000000 0.00001380 -0.00000000 -0.00 2.03 -0.00
1022
+ -0.00000000 -0.00000000 0.00001380 -0.00 -0.00 2.03
1023
+
1024
+ kinetic stress (kbar) 2208.73 -0.00 0.00
1025
+ -0.00 2208.73 0.00
1026
+ 0.00 0.00 2208.73
1027
+
1028
+ local stress (kbar) 40.05 0.00 0.00
1029
+ 0.00 40.05 0.00
1030
+ 0.00 0.00 40.05
1031
+
1032
+ nonloc. stress (kbar) 1626.88 -0.00 -0.00
1033
+ -0.00 1626.88 -0.00
1034
+ -0.00 -0.00 1626.88
1035
+
1036
+ hartree stress (kbar) 196.76 0.00 0.00
1037
+ 0.00 196.76 0.00
1038
+ 0.00 0.00 196.76
1039
+
1040
+ exc-cor stress (kbar) 2909.62 0.00 -0.00
1041
+ 0.00 2909.62 -0.00
1042
+ -0.00 -0.00 2909.62
1043
+
1044
+ corecor stress (kbar) -3931.53 -0.00 -0.00
1045
+ -0.00 -3931.53 -0.00
1046
+ -0.00 -0.00 -3931.53
1047
+
1048
+ ewald stress (kbar) -3048.48 0.00 -0.00
1049
+ 0.00 -3048.48 -0.00
1050
+ -0.00 -0.00 -3048.48
1051
+
1052
+ hubbard stress (kbar) 0.00 0.00 0.00
1053
+ 0.00 0.00 0.00
1054
+ 0.00 0.00 0.00
1055
+
1056
+ DFT-D stress (kbar) 0.00 0.00 0.00
1057
+ 0.00 0.00 0.00
1058
+ 0.00 0.00 0.00
1059
+
1060
+ XDM stress (kbar) 0.00 0.00 0.00
1061
+ 0.00 0.00 0.00
1062
+ 0.00 0.00 0.00
1063
+
1064
+ dft-nl stress (kbar) 0.00 0.00 0.00
1065
+ 0.00 0.00 0.00
1066
+ 0.00 0.00 0.00
1067
+
1068
+ TS-vdW stress (kbar) 0.00 0.00 0.00
1069
+ 0.00 0.00 0.00
1070
+ 0.00 0.00 0.00
1071
+
1072
+ MDB stress (kbar) 0.00 0.00 0.00
1073
+ 0.00 0.00 0.00
1074
+ 0.00 0.00 0.00
1075
+
1076
+ 3D-RISM stress (kbar) 0.00 0.00 0.00
1077
+ 0.00 0.00 0.00
1078
+ 0.00 0.00 0.00
1079
+
1080
+
1081
+ Writing all to output data dir ./out/Si2.save/ :
1082
+ XML data file, charge density, pseudopotentials, collected wavefunctions
1083
+
1084
+ init_run : 0.32s CPU 0.34s WALL ( 1 calls)
1085
+ electrons : 0.37s CPU 0.38s WALL ( 1 calls)
1086
+ forces : 0.02s CPU 0.02s WALL ( 1 calls)
1087
+ stress : 0.08s CPU 0.08s WALL ( 1 calls)
1088
+
1089
+ Called by init_run:
1090
+ wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
1091
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
1092
+ wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 4 calls)
1093
+ potinit : 0.07s CPU 0.08s WALL ( 1 calls)
1094
+ hinit0 : 0.21s CPU 0.22s WALL ( 1 calls)
1095
+
1096
+ Called by electrons:
1097
+ c_bands : 0.16s CPU 0.16s WALL ( 8 calls)
1098
+ sum_band : 0.10s CPU 0.11s WALL ( 8 calls)
1099
+ v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls)
1100
+ v_h : 0.00s CPU 0.00s WALL ( 8 calls)
1101
+ v_xc : 0.07s CPU 0.07s WALL ( 10 calls)
1102
+ newd : 0.05s CPU 0.06s WALL ( 8 calls)
1103
+ mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
1104
+
1105
+ Called by c_bands:
1106
+ init_us_2 : 0.01s CPU 0.01s WALL ( 76 calls)
1107
+ cegterg : 0.12s CPU 0.13s WALL ( 32 calls)
1108
+
1109
+ Called by sum_band:
1110
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 8 calls)
1111
+ sum_band:loo : 0.03s CPU 0.03s WALL ( 8 calls)
1112
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 32 calls)
1113
+ sum_band:ini : 0.00s CPU 0.00s WALL ( 32 calls)
1114
+ sum_band:cal : 0.00s CPU 0.00s WALL ( 32 calls)
1115
+ sum_band:bec : 0.00s CPU 0.00s WALL ( 32 calls)
1116
+ addusdens : 0.06s CPU 0.06s WALL ( 8 calls)
1117
+ 0.00s GPU ( 8 calls)
1118
+ addusd:skk : 0.00s CPU 0.00s WALL ( 8 calls)
1119
+ 0.00s GPU ( 8 calls)
1120
+
1121
+ Called by *egterg:
1122
+ cdiaghg : 0.01s CPU 0.01s WALL ( 110 calls)
1123
+ cegterg:over : 0.00s CPU 0.00s WALL ( 82 calls)
1124
+ cegterg:upda : 0.00s CPU 0.00s WALL ( 82 calls)
1125
+ cegterg:last : 0.00s CPU 0.00s WALL ( 65 calls)
1126
+ h_psi : 0.12s CPU 0.12s WALL ( 118 calls)
1127
+ s_psi : 0.00s CPU 0.00s WALL ( 118 calls)
1128
+ g_psi : 0.00s CPU 0.00s WALL ( 82 calls)
1129
+
1130
+ Called by h_psi:
1131
+ h_psi:calbec : 0.01s CPU 0.01s WALL ( 118 calls)
1132
+ vloc_psi : 0.11s CPU 0.11s WALL ( 118 calls)
1133
+ 0.00s GPU ( 118 calls)
1134
+ add_vuspsi : 0.00s CPU 0.00s WALL ( 118 calls)
1135
+
1136
+ General routines
1137
+ calbec : 0.01s CPU 0.01s WALL ( 218 calls)
1138
+ fft : 0.13s CPU 0.13s WALL ( 128 calls)
1139
+ ffts : 0.06s CPU 0.06s WALL ( 16 calls)
1140
+ fftw : 0.10s CPU 0.10s WALL ( 1612 calls)
1141
+ interpolate : 0.06s CPU 0.06s WALL ( 8 calls)
1142
+
1143
+ Parallel routines
1144
+
1145
+ PWSCF : 0.92s CPU 1.01s WALL
1146
+
1147
+
1148
+ This run was terminated on: 13: 4:54 2Apr2026
1149
+
1150
+ =------------------------------------------------------------------------------=
1151
+ JOB DONE.
1152
+ =------------------------------------------------------------------------------=