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Datasets:
atomology
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WannierDatasets

Tags:
physics
Wannier functions
License:
Dataset card Files
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qiaojunfeng commited on
Commit
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1 Parent(s): ea9ebcf

Add graphene soc

Browse files
Files changed (23) hide show
  1. README.md +1 -0
  2. datasets/graphene_soc/graphene.amn +3 -0
  3. datasets/graphene_soc/graphene.eig +3 -0
  4. datasets/graphene_soc/graphene.mmn +3 -0
  5. datasets/graphene_soc/graphene.win +130 -0
  6. datasets/graphene_soc/inputs/bands.in +318 -0
  7. datasets/graphene_soc/inputs/graphene.win +1 -0
  8. datasets/graphene_soc/inputs/nscf.in +125 -0
  9. datasets/graphene_soc/inputs/p2w.in +8 -0
  10. datasets/graphene_soc/inputs/run.sh +37 -0
  11. datasets/graphene_soc/inputs/scf.in +39 -0
  12. datasets/graphene_soc/outputs/bands.out +0 -0
  13. datasets/graphene_soc/outputs/graphene.chk +3 -0
  14. datasets/graphene_soc/outputs/graphene.nnkp +3 -0
  15. datasets/graphene_soc/outputs/graphene.wout +3 -0
  16. datasets/graphene_soc/outputs/graphene_band.dat +3 -0
  17. datasets/graphene_soc/outputs/graphene_band.gnu +3 -0
  18. datasets/graphene_soc/outputs/graphene_band.kpt +3 -0
  19. datasets/graphene_soc/outputs/graphene_band.labelinfo.dat +3 -0
  20. datasets/graphene_soc/outputs/nscf.out +987 -0
  21. datasets/graphene_soc/outputs/p2w.out +160 -0
  22. datasets/graphene_soc/outputs/qe_bands.xml +3 -0
  23. datasets/graphene_soc/outputs/scf.out +864 -0
README.md CHANGED
@@ -16,6 +16,7 @@ Datasets of input files for Wannier functions.
16
  - `Cu`: copper, metal
17
  - `graphene`: graphene, 2D material
18
  - `graphene_soc`: graphene, 2D material, with spin orbit coupling (SOC)
 
19
  - `MoS2`: molybdenum disulfide, 2D material
20
  - `Fe_collinear`: iron, collinear magnetic calculation
21
  - `Fe_soc`: iron, spin-orbit coupling (SOC) calculation
 
16
  - `Cu`: copper, metal
17
  - `graphene`: graphene, 2D material
18
  - `graphene_soc`: graphene, 2D material, with spin orbit coupling (SOC)
19
+ - `graphene_xsf`: graphene, 2D material, real-space MLWFs in XSF format
20
  - `MoS2`: molybdenum disulfide, 2D material
21
  - `Fe_collinear`: iron, collinear magnetic calculation
22
  - `Fe_soc`: iron, spin-orbit coupling (SOC) calculation
datasets/graphene_soc/graphene.amn ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:1f6e96d1829cb68aebc31e89a13e8ffeb0d5aace20883874f55f623038da73fd
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+ size 1628199
datasets/graphene_soc/graphene.eig ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:56cb51c635729ea0251c393a01c715c87ac8520774d8b71659d111f7bc53008e
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+ size 94770
datasets/graphene_soc/graphene.mmn ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:032d7afb86421b559f928a74aaac7c4e905a7f955efad2091077fac1ee97dfff
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+ size 21611547
datasets/graphene_soc/graphene.win ADDED
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+ num_bands = 30
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+ num_wann = 10
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+
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+ spinors = true
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+
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+ dis_froz_max = 2
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+ dis_num_iter = 1000
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+ num_iter = 1000
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+ conv_tol = 1.0000000000d-8
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+ conv_window = 3
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+
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+ fermi_energy = -0.4013
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+
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+ guiding_centres = true
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+
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+ bands_plot = true
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+
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+ begin kpoint_path
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+ G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000
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+ M 0.5000000000 -0.5000000000 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000
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+ K 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000
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+ end kpoint_path
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+
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+ # wannier_plot = true
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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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+ C 0.0000000000 0.0000000000 0.0
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+ C 0.3333333333 0.6666666667 0.0
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+ end atoms_frac
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+
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+ begin projections
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+ end unit_cell_cart
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+
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+ end kpoints
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+ &CONTROL
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+ calculation = 'bands'
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+ etot_conv_thr = 2.0000000000d-05
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+ max_seconds = 4.1040000000d+04
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datasets/graphene_soc/inputs/graphene.win ADDED
@@ -0,0 +1 @@
 
 
1
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datasets/graphene_soc/inputs/nscf.in ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
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2
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3
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4
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5
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6
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7
+ prefix = 'gra'
8
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9
+ tprnfor = .true.
10
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11
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13
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16
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23
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24
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32
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datasets/graphene_soc/inputs/p2w.in ADDED
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1
+ &INPUTPP
2
+ outdir = './out/'
3
+ prefix = 'gra'
4
+ seedname = 'graphene'
5
+ ! write_unk = .true.
6
+ ! wvfn_formatted = .true.
7
+ ! reduce_unk = .true.
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+ /
datasets/graphene_soc/inputs/run.sh ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ #!/bin/bash
2
+
3
+ set -e
4
+
5
+ NP=8
6
+ NK=8
7
+
8
+ PWX=pw.x
9
+ W90X=wannier90.x
10
+ P2WX=pw2wannier90.x
11
+
12
+ mkdir -p ../outputs
13
+
14
+ F='scf'
15
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16
+ mv $F.out ../outputs/
17
+
18
+ F='bands'
19
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20
+ cp out/gra.xml ../outputs/qe_bands.xml
21
+ mv $F.out ../outputs/
22
+
23
+ F='nscf'
24
+ mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
25
+ mv $F.out ../outputs/
26
+
27
+ F='graphene.win'
28
+ mpirun -n $NP $W90X -pp $F
29
+
30
+ F='p2w'
31
+ mpirun -n $NP $P2WX -in $F.in > $F.out
32
+ mv $F.out ../outputs/
33
+
34
+ F='graphene'
35
+ mpirun -n $NP $W90X $F
36
+ mv $F.wout $F.nnkp ${F}_band.* $F.chk ../outputs/
37
+ mv $F.amn $F.mmn $F.eig ../
datasets/graphene_soc/inputs/scf.in ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ &CONTROL
2
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3
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4
+ forc_conv_thr = 1.0000000000d-04
5
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6
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7
+ prefix = 'gra'
8
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9
+ tprnfor = .true.
10
+ tstress = .true.
11
+ verbosity = 'high'
12
+ /
13
+ &SYSTEM
14
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15
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16
+ ibrav = 0
17
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18
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19
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20
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21
+ lspinorb = .true.
22
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23
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24
+ &ELECTRONS
25
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26
+ electron_maxstep = 80
27
+ mixing_beta = 4.0000000000d-01
28
+ /
29
+ ATOMIC_SPECIES
30
+ C 12 C.upf
31
+ ATOMIC_POSITIONS crystal
32
+ C 0.0000000000 0.0000000000 0.0
33
+ C 0.3333333333 0.6666666667 0.0
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36
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37
+ 0.0000000000 0.0000000000 10.0000000000
38
+ K_POINTS automatic
39
+ 9 9 1 0 0 0
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+ size 436
datasets/graphene_soc/outputs/nscf.out ADDED
@@ -0,0 +1,987 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ Program PWSCF v.7.4 starts on 13Oct2025 at 23:19:58
3
+ Git branch: HEAD
4
+ Last git commit: a546703a761ccaf2e961f281526947e5269d4e69
5
+ Last git commit date: Mon Oct 21 12:38:43 2024 +0000
6
+ Last git commit subject: Merge branch 'master-qe-v7.4' into 'master'
7
+
8
+ This program is part of the open-source Quantum ESPRESSO suite
9
+ for quantum simulation of materials; please cite
10
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
11
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
12
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
13
+ URL http://www.quantum-espresso.org",
14
+ in publications or presentations arising from this work. More details at
15
+ http://www.quantum-espresso.org/quote
16
+
17
+ Parallel version (MPI), running on 8 processors
18
+
19
+ MPI processes distributed on 1 nodes
20
+ 5037 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/gra.save/
31
+
32
+
33
+ K-points division: npool = 8
34
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
35
+ a serial algorithm will be used
36
+
37
+
38
+ G-vector sticks info
39
+ --------------------
40
+ sticks: dense smooth PW G-vecs: dense smooth PW
41
+ Sum 499 499 199 35599 35599 9075
42
+
43
+ Using Slab Decomposition
44
+
45
+
46
+
47
+ bravais-lattice index = 0
48
+ lattice parameter (alat) = 4.6487 a.u.
49
+ unit-cell volume = 353.6691 (a.u.)^3
50
+ number of atoms/cell = 2
51
+ number of atomic types = 1
52
+ number of electrons = 8.00
53
+ number of Kohn-Sham states= 30
54
+ kinetic-energy cutoff = 82.0000 Ry
55
+ charge density cutoff = 328.0000 Ry
56
+ Exchange-correlation= PBE
57
+ ( 1 4 3 4 0 0 0)
58
+ Non magnetic calculation with spin-orbit
59
+
60
+
61
+ celldm(1)= 4.648724 celldm(2)= 0.000000 celldm(3)= 0.000000
62
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
63
+
64
+ crystal axes: (cart. coord. in units of alat)
65
+ a(1) = ( 0.866025 -0.500000 0.000000 )
66
+ a(2) = ( 0.000000 1.000000 0.000000 )
67
+ a(3) = ( 0.000000 0.000000 4.065042 )
68
+
69
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
70
+ b(1) = ( 1.154701 0.000000 0.000000 )
71
+ b(2) = ( 0.577350 1.000000 -0.000000 )
72
+ b(3) = ( -0.000000 0.000000 0.246000 )
73
+
74
+
75
+ PseudoPot. # 1 for C read from file:
76
+ ../../../pseudo/nc-fr-04_pbe_standard/C.upf
77
+ MD5 check sum: d80ec9912146af6c4c1760317d1f95e9
78
+ Pseudo is Norm-conserving + core correction, Zval = 4.0
79
+ Generated using ONCVPSP code by D. R. Hamann
80
+ Using radial grid of 1248 points, 6 beta functions with:
81
+ l(1) = 0
82
+ l(2) = 0
83
+ l(3) = 1
84
+ l(4) = 1
85
+ l(5) = 1
86
+ l(6) = 1
87
+
88
+ atomic species valence mass pseudopotential
89
+ C 4.00 12.00000 C ( 1.00)
90
+
91
+ No symmetry found
92
+
93
+
94
+ s frac. trans.
95
+
96
+ isym = 1 identity
97
+
98
+ cryst. s( 1) = ( 1 0 0 )
99
+ ( 0 1 0 )
100
+ ( 0 0 1 )
101
+
102
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
103
+ ( 0.0000000 1.0000000 0.0000000 )
104
+ ( 0.0000000 0.0000000 1.0000000 )
105
+
106
+
107
+ Cartesian axes
108
+
109
+ site n. atom positions (alat units)
110
+ 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
111
+ 2 C tau( 2) = ( 0.2886751 0.5000000 0.0000000 )
112
+
113
+ Crystallographic axes
114
+
115
+ site n. atom positions (cryst. coord.)
116
+ 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
117
+ 2 C tau( 2) = ( 0.3333333 0.6666667 0.0000000 )
118
+
119
+ number of k points= 81 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
120
+ cart. coord. in units 2pi/alat
121
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457
122
+ k( 2) = ( 0.0641500 0.1111111 0.0000000), wk = 0.0123457
123
+ k( 3) = ( 0.1283001 0.2222222 0.0000000), wk = 0.0123457
124
+ k( 4) = ( 0.1924501 0.3333333 0.0000000), wk = 0.0123457
125
+ k( 5) = ( 0.2566001 0.4444444 0.0000000), wk = 0.0123457
126
+ k( 6) = ( 0.3207502 0.5555556 0.0000000), wk = 0.0123457
127
+ k( 7) = ( 0.3849002 0.6666667 0.0000000), wk = 0.0123457
128
+ k( 8) = ( 0.4490502 0.7777778 0.0000000), wk = 0.0123457
129
+ k( 9) = ( 0.5132002 0.8888889 0.0000000), wk = 0.0123457
130
+ k( 10) = ( 0.1283001 0.0000000 0.0000000), wk = 0.0123457
131
+ k( 11) = ( 0.1924501 0.1111111 0.0000000), wk = 0.0123457
132
+ k( 12) = ( 0.2566001 0.2222222 0.0000000), wk = 0.0123457
133
+ k( 13) = ( 0.3207501 0.3333333 0.0000000), wk = 0.0123457
134
+ k( 14) = ( 0.3849002 0.4444444 0.0000000), wk = 0.0123457
135
+ k( 15) = ( 0.4490502 0.5555556 0.0000000), wk = 0.0123457
136
+ k( 16) = ( 0.5132002 0.6666667 0.0000000), wk = 0.0123457
137
+ k( 17) = ( 0.5773503 0.7777778 0.0000000), wk = 0.0123457
138
+ k( 18) = ( 0.6415003 0.8888889 0.0000000), wk = 0.0123457
139
+ k( 19) = ( 0.2566001 0.0000000 0.0000000), wk = 0.0123457
140
+ k( 20) = ( 0.3207501 0.1111111 0.0000000), wk = 0.0123457
141
+ k( 21) = ( 0.3849002 0.2222222 0.0000000), wk = 0.0123457
142
+ k( 22) = ( 0.4490502 0.3333333 0.0000000), wk = 0.0123457
143
+ k( 23) = ( 0.5132002 0.4444444 0.0000000), wk = 0.0123457
144
+ k( 24) = ( 0.5773503 0.5555556 0.0000000), wk = 0.0123457
145
+ k( 25) = ( 0.6415003 0.6666667 0.0000000), wk = 0.0123457
146
+ k( 26) = ( 0.7056503 0.7777778 0.0000000), wk = 0.0123457
147
+ k( 27) = ( 0.7698004 0.8888889 0.0000000), wk = 0.0123457
148
+ k( 28) = ( 0.3849002 0.0000000 0.0000000), wk = 0.0123457
149
+ k( 29) = ( 0.4490502 0.1111111 0.0000000), wk = 0.0123457
150
+ k( 30) = ( 0.5132002 0.2222222 0.0000000), wk = 0.0123457
151
+ k( 31) = ( 0.5773503 0.3333333 0.0000000), wk = 0.0123457
152
+ k( 32) = ( 0.6415003 0.4444444 0.0000000), wk = 0.0123457
153
+ k( 33) = ( 0.7056503 0.5555556 0.0000000), wk = 0.0123457
154
+ k( 34) = ( 0.7698004 0.6666667 0.0000000), wk = 0.0123457
155
+ k( 35) = ( 0.8339504 0.7777778 0.0000000), wk = 0.0123457
156
+ k( 36) = ( 0.8981004 0.8888889 0.0000000), wk = 0.0123457
157
+ k( 37) = ( 0.5132002 0.0000000 0.0000000), wk = 0.0123457
158
+ k( 38) = ( 0.5773503 0.1111111 0.0000000), wk = 0.0123457
159
+ k( 39) = ( 0.6415003 0.2222222 0.0000000), wk = 0.0123457
160
+ k( 40) = ( 0.7056503 0.3333333 0.0000000), wk = 0.0123457
161
+ k( 41) = ( 0.7698004 0.4444444 0.0000000), wk = 0.0123457
162
+ k( 42) = ( 0.8339504 0.5555556 0.0000000), wk = 0.0123457
163
+ k( 43) = ( 0.8981004 0.6666667 0.0000000), wk = 0.0123457
164
+ k( 44) = ( 0.9622504 0.7777778 0.0000000), wk = 0.0123457
165
+ k( 45) = ( 1.0264005 0.8888889 0.0000000), wk = 0.0123457
166
+ k( 46) = ( 0.6415003 0.0000000 0.0000000), wk = 0.0123457
167
+ k( 47) = ( 0.7056503 0.1111111 0.0000000), wk = 0.0123457
168
+ k( 48) = ( 0.7698004 0.2222222 0.0000000), wk = 0.0123457
169
+ k( 49) = ( 0.8339504 0.3333333 0.0000000), wk = 0.0123457
170
+ k( 50) = ( 0.8981004 0.4444444 0.0000000), wk = 0.0123457
171
+ k( 51) = ( 0.9622505 0.5555556 0.0000000), wk = 0.0123457
172
+ k( 52) = ( 1.0264005 0.6666667 0.0000000), wk = 0.0123457
173
+ k( 53) = ( 1.0905505 0.7777778 0.0000000), wk = 0.0123457
174
+ k( 54) = ( 1.1547005 0.8888889 0.0000000), wk = 0.0123457
175
+ k( 55) = ( 0.7698004 0.0000000 0.0000000), wk = 0.0123457
176
+ k( 56) = ( 0.8339504 0.1111111 0.0000000), wk = 0.0123457
177
+ k( 57) = ( 0.8981004 0.2222222 0.0000000), wk = 0.0123457
178
+ k( 58) = ( 0.9622505 0.3333333 0.0000000), wk = 0.0123457
179
+ k( 59) = ( 1.0264005 0.4444444 0.0000000), wk = 0.0123457
180
+ k( 60) = ( 1.0905505 0.5555556 0.0000000), wk = 0.0123457
181
+ k( 61) = ( 1.1547005 0.6666667 0.0000000), wk = 0.0123457
182
+ k( 62) = ( 1.2188506 0.7777778 0.0000000), wk = 0.0123457
183
+ k( 63) = ( 1.2830006 0.8888889 0.0000000), wk = 0.0123457
184
+ k( 64) = ( 0.8981004 0.0000000 0.0000000), wk = 0.0123457
185
+ k( 65) = ( 0.9622505 0.1111111 0.0000000), wk = 0.0123457
186
+ k( 66) = ( 1.0264005 0.2222222 0.0000000), wk = 0.0123457
187
+ k( 67) = ( 1.0905505 0.3333333 0.0000000), wk = 0.0123457
188
+ k( 68) = ( 1.1547005 0.4444444 0.0000000), wk = 0.0123457
189
+ k( 69) = ( 1.2188506 0.5555556 0.0000000), wk = 0.0123457
190
+ k( 70) = ( 1.2830006 0.6666667 0.0000000), wk = 0.0123457
191
+ k( 71) = ( 1.3471506 0.7777778 0.0000000), wk = 0.0123457
192
+ k( 72) = ( 1.4113007 0.8888889 0.0000000), wk = 0.0123457
193
+ k( 73) = ( 1.0264005 0.0000000 0.0000000), wk = 0.0123457
194
+ k( 74) = ( 1.0905505 0.1111111 0.0000000), wk = 0.0123457
195
+ k( 75) = ( 1.1547005 0.2222222 0.0000000), wk = 0.0123457
196
+ k( 76) = ( 1.2188506 0.3333333 0.0000000), wk = 0.0123457
197
+ k( 77) = ( 1.2830006 0.4444444 0.0000000), wk = 0.0123457
198
+ k( 78) = ( 1.3471506 0.5555556 0.0000000), wk = 0.0123457
199
+ k( 79) = ( 1.4113007 0.6666667 0.0000000), wk = 0.0123457
200
+ k( 80) = ( 1.4754507 0.7777778 0.0000000), wk = 0.0123457
201
+ k( 81) = ( 1.5396007 0.8888889 0.0000000), wk = 0.0123457
202
+
203
+ cryst. coord.
204
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457
205
+ k( 2) = ( -0.0000000 0.1111111 0.0000000), wk = 0.0123457
206
+ k( 3) = ( -0.0000000 0.2222222 0.0000000), wk = 0.0123457
207
+ k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0123457
208
+ k( 5) = ( -0.0000000 0.4444444 0.0000000), wk = 0.0123457
209
+ k( 6) = ( 0.0000000 0.5555556 0.0000000), wk = 0.0123457
210
+ k( 7) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0123457
211
+ k( 8) = ( 0.0000000 0.7777778 0.0000000), wk = 0.0123457
212
+ k( 9) = ( 0.0000000 0.8888889 0.0000000), wk = 0.0123457
213
+ k( 10) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0123457
214
+ k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0123457
215
+ k( 12) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0123457
216
+ k( 13) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0123457
217
+ k( 14) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0123457
218
+ k( 15) = ( 0.1111111 0.5555556 0.0000000), wk = 0.0123457
219
+ k( 16) = ( 0.1111111 0.6666667 0.0000000), wk = 0.0123457
220
+ k( 17) = ( 0.1111111 0.7777778 0.0000000), wk = 0.0123457
221
+ k( 18) = ( 0.1111111 0.8888889 0.0000000), wk = 0.0123457
222
+ k( 19) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0123457
223
+ k( 20) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0123457
224
+ k( 21) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0123457
225
+ k( 22) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0123457
226
+ k( 23) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0123457
227
+ k( 24) = ( 0.2222222 0.5555556 0.0000000), wk = 0.0123457
228
+ k( 25) = ( 0.2222222 0.6666667 0.0000000), wk = 0.0123457
229
+ k( 26) = ( 0.2222222 0.7777778 0.0000000), wk = 0.0123457
230
+ k( 27) = ( 0.2222222 0.8888889 0.0000000), wk = 0.0123457
231
+ k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0123457
232
+ k( 29) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0123457
233
+ k( 30) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0123457
234
+ k( 31) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0123457
235
+ k( 32) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0123457
236
+ k( 33) = ( 0.3333333 0.5555556 0.0000000), wk = 0.0123457
237
+ k( 34) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0123457
238
+ k( 35) = ( 0.3333333 0.7777778 0.0000000), wk = 0.0123457
239
+ k( 36) = ( 0.3333333 0.8888889 0.0000000), wk = 0.0123457
240
+ k( 37) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0123457
241
+ k( 38) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0123457
242
+ k( 39) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0123457
243
+ k( 40) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0123457
244
+ k( 41) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0123457
245
+ k( 42) = ( 0.4444444 0.5555556 0.0000000), wk = 0.0123457
246
+ k( 43) = ( 0.4444444 0.6666667 0.0000000), wk = 0.0123457
247
+ k( 44) = ( 0.4444444 0.7777778 0.0000000), wk = 0.0123457
248
+ k( 45) = ( 0.4444444 0.8888889 0.0000000), wk = 0.0123457
249
+ k( 46) = ( 0.5555556 0.0000000 0.0000000), wk = 0.0123457
250
+ k( 47) = ( 0.5555556 0.1111111 0.0000000), wk = 0.0123457
251
+ k( 48) = ( 0.5555556 0.2222222 0.0000000), wk = 0.0123457
252
+ k( 49) = ( 0.5555556 0.3333333 0.0000000), wk = 0.0123457
253
+ k( 50) = ( 0.5555556 0.4444444 0.0000000), wk = 0.0123457
254
+ k( 51) = ( 0.5555556 0.5555556 0.0000000), wk = 0.0123457
255
+ k( 52) = ( 0.5555556 0.6666667 0.0000000), wk = 0.0123457
256
+ k( 53) = ( 0.5555556 0.7777778 0.0000000), wk = 0.0123457
257
+ k( 54) = ( 0.5555556 0.8888889 0.0000000), wk = 0.0123457
258
+ k( 55) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0123457
259
+ k( 56) = ( 0.6666667 0.1111111 0.0000000), wk = 0.0123457
260
+ k( 57) = ( 0.6666667 0.2222222 0.0000000), wk = 0.0123457
261
+ k( 58) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0123457
262
+ k( 59) = ( 0.6666667 0.4444444 0.0000000), wk = 0.0123457
263
+ k( 60) = ( 0.6666667 0.5555556 0.0000000), wk = 0.0123457
264
+ k( 61) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0123457
265
+ k( 62) = ( 0.6666667 0.7777778 0.0000000), wk = 0.0123457
266
+ k( 63) = ( 0.6666667 0.8888889 0.0000000), wk = 0.0123457
267
+ k( 64) = ( 0.7777778 0.0000000 0.0000000), wk = 0.0123457
268
+ k( 65) = ( 0.7777778 0.1111111 0.0000000), wk = 0.0123457
269
+ k( 66) = ( 0.7777778 0.2222222 0.0000000), wk = 0.0123457
270
+ k( 67) = ( 0.7777778 0.3333333 0.0000000), wk = 0.0123457
271
+ k( 68) = ( 0.7777778 0.4444444 0.0000000), wk = 0.0123457
272
+ k( 69) = ( 0.7777778 0.5555556 0.0000000), wk = 0.0123457
273
+ k( 70) = ( 0.7777778 0.6666667 0.0000000), wk = 0.0123457
274
+ k( 71) = ( 0.7777778 0.7777778 0.0000000), wk = 0.0123457
275
+ k( 72) = ( 0.7777778 0.8888889 0.0000000), wk = 0.0123457
276
+ k( 73) = ( 0.8888889 0.0000000 0.0000000), wk = 0.0123457
277
+ k( 74) = ( 0.8888889 0.1111111 0.0000000), wk = 0.0123457
278
+ k( 75) = ( 0.8888889 0.2222222 0.0000000), wk = 0.0123457
279
+ k( 76) = ( 0.8888889 0.3333333 0.0000000), wk = 0.0123457
280
+ k( 77) = ( 0.8888889 0.4444444 0.0000000), wk = 0.0123457
281
+ k( 78) = ( 0.8888889 0.5555556 0.0000000), wk = 0.0123457
282
+ k( 79) = ( 0.8888889 0.6666667 0.0000000), wk = 0.0123457
283
+ k( 80) = ( 0.8888889 0.7777778 0.0000000), wk = 0.0123457
284
+ k( 81) = ( 0.8888889 0.8888889 0.0000000), wk = 0.0123457
285
+
286
+ Dense grid: 35599 G-vectors FFT dimensions: ( 27, 27, 120)
287
+
288
+ Dynamical RAM for wfc: 4.06 MB
289
+
290
+ Dynamical RAM for wfc (w. buffer): 4.06 MB
291
+
292
+ Dynamical RAM for str. fact: 0.54 MB
293
+
294
+ Dynamical RAM for local pot: 0.00 MB
295
+
296
+ Dynamical RAM for nlocal pot: 1.89 MB
297
+
298
+ Dynamical RAM for qrad: 0.87 MB
299
+
300
+ Dynamical RAM for rho,v,vnew: 14.53 MB
301
+
302
+ Dynamical RAM for G-vectors: 2.31 MB
303
+
304
+ Dynamical RAM for h,s,v(r/c): 0.16 MB
305
+
306
+ Dynamical RAM for <psi|beta>: 0.03 MB
307
+
308
+ Dynamical RAM for psi: 8.12 MB
309
+
310
+ Dynamical RAM for hpsi: 8.12 MB
311
+
312
+ Dynamical RAM for wfcinit/wfcrot: 6.11 MB
313
+
314
+ Estimated static dynamical RAM per process > 30.63 MB
315
+
316
+ Estimated max dynamical RAM per process > 47.06 MB
317
+
318
+ Estimated total dynamical RAM > 376.52 MB
319
+
320
+ The potential is recalculated from file :
321
+ ./out/gra.save/charge-density
322
+
323
+ Starting wfcs are 16 randomized atomic wfcs + 14 random wfcs
324
+
325
+ Band Structure Calculation
326
+ Davidson diagonalization with overlap
327
+
328
+ Computing kpt #: 1 of 11 on this pool
329
+ total cpu time spent up to now is 6.4 secs
330
+
331
+ Computing kpt #: 2 of 11 on this pool
332
+ total cpu time spent up to now is 11.5 secs
333
+
334
+ Computing kpt #: 3 of 11 on this pool
335
+ total cpu time spent up to now is 15.4 secs
336
+
337
+ Computing kpt #: 4 of 11 on this pool
338
+ total cpu time spent up to now is 19.7 secs
339
+
340
+ Computing kpt #: 5 of 11 on this pool
341
+ total cpu time spent up to now is 24.1 secs
342
+
343
+ Computing kpt #: 6 of 11 on this pool
344
+ total cpu time spent up to now is 28.3 secs
345
+
346
+ Computing kpt #: 7 of 11 on this pool
347
+ total cpu time spent up to now is 32.2 secs
348
+
349
+ Computing kpt #: 8 of 11 on this pool
350
+ total cpu time spent up to now is 37.4 secs
351
+
352
+ Computing kpt #: 9 of 11 on this pool
353
+ total cpu time spent up to now is 42.9 secs
354
+
355
+ Computing kpt #: 10 of 11 on this pool
356
+ total cpu time spent up to now is 47.5 secs
357
+
358
+ Computing kpt #: 11 of 11 on this pool
359
+ total cpu time spent up to now is 50.0 secs
360
+
361
+ ethr = 5.00E-12, avg # of iterations = 54.5
362
+
363
+ total cpu time spent up to now is 50.0 secs
364
+
365
+ End of band structure calculation
366
+
367
+ k = 0.0000 0.0000 0.0000 ( 4447 PWs) bands (ev):
368
+
369
+ -20.0207 -20.0207 -8.0999 -8.0999 -3.4828 -3.4828 -3.4736 -3.4736
370
+ 2.6868 2.6868 4.2667 4.2667 5.5263 5.5263 8.0116 8.0116
371
+ 8.0194 8.0194 10.2182 10.2182 11.0675 11.0675 12.0728 12.0728
372
+ 12.2662 12.2662 19.1879 19.1879 22.1168 22.1168
373
+
374
+ k = 0.0642 0.1111 0.0000 ( 4463 PWs) bands (ev):
375
+
376
+ -19.7285 -19.7285 -7.7495 -7.7495 -4.5981 -4.5981 -4.0564 -4.0564
377
+ 3.0859 3.0859 4.6620 4.6620 5.9196 5.9196 8.1011 8.1011
378
+ 9.2293 9.2293 10.0880 10.0880 10.5918 10.5918 12.4649 12.4649
379
+ 12.8165 12.8165 19.4143 19.4143 22.4582 22.4582
380
+
381
+ k = 0.1283 0.2222 0.0000 ( 4426 PWs) bands (ev):
382
+
383
+ -18.8574 -18.8574 -7.1583 -7.1583 -6.7165 -6.7165 -5.2230 -5.2230
384
+ 4.2824 4.2824 5.8314 5.8314 7.0866 7.0866 7.6412 7.6412
385
+ 7.8971 7.8971 11.6879 11.6879 12.2296 12.2296 13.6094 13.6094
386
+ 14.4389 14.4389 19.3868 19.3868 22.1347 22.1347
387
+
388
+ k = 0.1925 0.3333 0.0000 ( 4422 PWs) bands (ev):
389
+
390
+ -17.4281 -17.4281 -10.1015 -10.1015 -6.2535 -6.2535 -5.0818 -5.0818
391
+ 4.5242 4.5242 6.2644 6.2644 7.4255 7.4255 7.8318 7.8318
392
+ 9.1078 9.1078 13.3909 13.3909 15.3737 15.3737 15.5733 15.5733
393
+ 15.9787 15.9787 17.2522 17.2522 18.3471 18.3471
394
+
395
+ k = 0.2566 0.4444 0.0000 ( 4426 PWs) bands (ev):
396
+
397
+ -15.5153 -15.5153 -12.8586 -12.8586 -6.8229 -6.8229 -3.2279 -3.2279
398
+ 1.8142 1.8142 7.1312 7.1312 9.0418 9.0418 10.5011 10.5011
399
+ 11.8322 11.8322 12.4810 12.4810 13.6844 13.6844 15.2138 15.2138
400
+ 15.6420 15.6420 17.9135 17.9135 18.4169 18.4169
401
+
402
+ k = 0.3208 0.5556 0.0000 ( 4426 PWs) bands (ev):
403
+
404
+ -15.5153 -15.5153 -12.8586 -12.8586 -6.8229 -6.8229 -3.2279 -3.2279
405
+ 1.8142 1.8142 7.1312 7.1312 9.0418 9.0418 10.5011 10.5011
406
+ 11.8322 11.8322 12.4810 12.4810 13.6844 13.6844 15.2138 15.2138
407
+ 15.6420 15.6420 17.9135 17.9135 18.4169 18.4169
408
+
409
+ k = 0.3849 0.6667 0.0000 ( 4422 PWs) bands (ev):
410
+
411
+ -17.4281 -17.4281 -10.1015 -10.1015 -6.2535 -6.2535 -5.0818 -5.0818
412
+ 4.5242 4.5242 6.2644 6.2644 7.4255 7.4255 7.8318 7.8318
413
+ 9.1078 9.1078 13.3909 13.3909 15.3737 15.3737 15.5733 15.5733
414
+ 15.9787 15.9787 17.2522 17.2522 18.3471 18.3471
415
+
416
+ k = 0.4491 0.7778 0.0000 ( 4426 PWs) bands (ev):
417
+
418
+ -18.8574 -18.8574 -7.1583 -7.1583 -6.7165 -6.7165 -5.2230 -5.2230
419
+ 4.2824 4.2824 5.8314 5.8314 7.0866 7.0866 7.6412 7.6412
420
+ 7.8971 7.8971 11.6879 11.6879 12.2296 12.2296 13.6094 13.6094
421
+ 14.4389 14.4389 19.3868 19.3868 22.1347 22.1347
422
+
423
+ k = 0.5132 0.8889 0.0000 ( 4463 PWs) bands (ev):
424
+
425
+ -19.7285 -19.7285 -7.7495 -7.7495 -4.5981 -4.5981 -4.0564 -4.0564
426
+ 3.0859 3.0859 4.6620 4.6620 5.9196 5.9196 8.1011 8.1011
427
+ 9.2293 9.2293 10.0880 10.0880 10.5918 10.5918 12.4649 12.4649
428
+ 12.8165 12.8165 19.4143 19.4143 22.4582 22.4582
429
+
430
+ k = 0.1283 0.0000 0.0000 ( 4463 PWs) bands (ev):
431
+
432
+ -19.7285 -19.7285 -7.7495 -7.7495 -4.5981 -4.5981 -4.0564 -4.0564
433
+ 3.0859 3.0859 4.6620 4.6620 5.9196 5.9196 8.1011 8.1011
434
+ 9.2293 9.2293 10.0880 10.0880 10.5918 10.5918 12.4649 12.4649
435
+ 12.8165 12.8165 19.4143 19.4143 22.4582 22.4582
436
+
437
+ k = 0.1925 0.1111 0.0000 ( 4425 PWs) bands (ev):
438
+
439
+ -19.1469 -19.1469 -7.0571 -7.0571 -6.1607 -6.1607 -5.2103 -5.2103
440
+ 3.8844 3.8844 5.4487 5.4487 6.7088 6.7088 8.4243 8.4243
441
+ 8.7224 8.7224 10.2885 10.2885 11.3123 11.3123 13.2415 13.2415
442
+ 14.3032 14.3032 19.3455 19.3455 22.2964 22.2964
443
+
444
+ k = 0.2566 0.2222 0.0000 ( 4430 PWs) bands (ev):
445
+
446
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
447
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
448
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
449
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
450
+
451
+ k = 0.3208 0.3333 0.0000 ( 4436 PWs) bands (ev):
452
+
453
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
454
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
455
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
456
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1978
457
+
458
+ k = 0.3849 0.4444 0.0000 ( 4446 PWs) bands (ev):
459
+
460
+ -14.5607 -14.5607 -13.5502 -13.5502 -7.7940 -7.7940 -2.5321 -2.5321
461
+ 1.1927 1.1927 8.3320 8.3320 10.8820 10.8820 11.0341 11.0341
462
+ 11.6696 11.6696 12.5787 12.5787 13.6622 13.6622 13.7690 13.7690
463
+ 15.2152 15.2152 18.0319 18.0319 18.4200 18.4200
464
+
465
+ k = 0.4491 0.5556 0.0000 ( 4436 PWs) bands (ev):
466
+
467
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
468
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
469
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
470
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
471
+
472
+ k = 0.5132 0.6667 0.0000 ( 4430 PWs) bands (ev):
473
+
474
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
475
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
476
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
477
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
478
+
479
+ k = 0.5774 0.7778 0.0000 ( 4425 PWs) bands (ev):
480
+
481
+ -19.1469 -19.1469 -7.0571 -7.0571 -6.1607 -6.1607 -5.2103 -5.2103
482
+ 3.8844 3.8844 5.4487 5.4487 6.7088 6.7088 8.4243 8.4243
483
+ 8.7224 8.7224 10.2885 10.2885 11.3123 11.3123 13.2415 13.2415
484
+ 14.3032 14.3032 19.3455 19.3455 22.2964 22.2964
485
+
486
+ k = 0.6415 0.8889 0.0000 ( 4463 PWs) bands (ev):
487
+
488
+ -19.7285 -19.7285 -7.7495 -7.7495 -4.5981 -4.5981 -4.0564 -4.0564
489
+ 3.0859 3.0859 4.6620 4.6620 5.9196 5.9196 8.1011 8.1011
490
+ 9.2293 9.2293 10.0880 10.0880 10.5918 10.5918 12.4649 12.4649
491
+ 12.8165 12.8165 19.4143 19.4143 22.4582 22.4582
492
+
493
+ k = 0.2566 0.0000 0.0000 ( 4426 PWs) bands (ev):
494
+
495
+ -18.8574 -18.8574 -7.1583 -7.1583 -6.7165 -6.7165 -5.2230 -5.2230
496
+ 4.2824 4.2824 5.8314 5.8314 7.0866 7.0866 7.6412 7.6412
497
+ 7.8971 7.8971 11.6879 11.6879 12.2296 12.2296 13.6094 13.6094
498
+ 14.4389 14.4389 19.3868 19.3868 22.1347 22.1347
499
+
500
+ k = 0.3208 0.1111 0.0000 ( 4430 PWs) bands (ev):
501
+
502
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
503
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
504
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
505
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
506
+
507
+ k = 0.3849 0.2222 0.0000 ( 4443 PWs) bands (ev):
508
+
509
+ -16.5915 -16.5915 -10.1411 -10.1411 -8.6296 -8.6296 -4.1222 -4.1222
510
+ 3.5545 3.5545 7.4573 7.4573 8.8293 8.8293 10.2361 10.2361
511
+ 11.1950 11.1950 12.0087 12.0087 13.0915 13.0915 16.0888 16.0888
512
+ 16.5518 16.5518 18.2543 18.2543 18.7442 18.7442
513
+
514
+ k = 0.4491 0.3333 0.0000 ( 4438 PWs) bands (ev):
515
+
516
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
517
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
518
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
519
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
520
+
521
+ k = 0.5132 0.4444 0.0000 ( 4438 PWs) bands (ev):
522
+
523
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
524
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
525
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
526
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
527
+
528
+ k = 0.5774 0.5556 0.0000 ( 4443 PWs) bands (ev):
529
+
530
+ -16.5915 -16.5915 -10.1411 -10.1411 -8.6296 -8.6296 -4.1222 -4.1222
531
+ 3.5545 3.5545 7.4573 7.4573 8.8293 8.8293 10.2361 10.2361
532
+ 11.1950 11.1950 12.0087 12.0087 13.0915 13.0915 16.0888 16.0888
533
+ 16.5518 16.5518 18.2543 18.2543 18.7442 18.7442
534
+
535
+ k = 0.6415 0.6667 0.0000 ( 4430 PWs) bands (ev):
536
+
537
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
538
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
539
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
540
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
541
+
542
+ k = 0.7057 0.7778 0.0000 ( 4426 PWs) bands (ev):
543
+
544
+ -18.8574 -18.8574 -7.1583 -7.1583 -6.7165 -6.7165 -5.2230 -5.2230
545
+ 4.2824 4.2824 5.8314 5.8314 7.0866 7.0866 7.6412 7.6412
546
+ 7.8971 7.8971 11.6879 11.6879 12.2296 12.2296 13.6094 13.6094
547
+ 14.4389 14.4389 19.3868 19.3868 22.1347 22.1347
548
+
549
+ k = 0.7698 0.8889 0.0000 ( 4425 PWs) bands (ev):
550
+
551
+ -19.1469 -19.1469 -7.0571 -7.0571 -6.1607 -6.1607 -5.2103 -5.2103
552
+ 3.8844 3.8844 5.4487 5.4487 6.7088 6.7088 8.4243 8.4243
553
+ 8.7224 8.7224 10.2885 10.2885 11.3123 11.3123 13.2415 13.2415
554
+ 14.3032 14.3032 19.3455 19.3455 22.2964 22.2964
555
+
556
+ k = 0.3849 0.0000 0.0000 ( 4422 PWs) bands (ev):
557
+
558
+ -17.4281 -17.4281 -10.1015 -10.1015 -6.2535 -6.2535 -5.0818 -5.0818
559
+ 4.5242 4.5242 6.2644 6.2644 7.4255 7.4255 7.8318 7.8318
560
+ 9.1078 9.1078 13.3909 13.3909 15.3737 15.3737 15.5733 15.5733
561
+ 15.9787 15.9787 17.2522 17.2522 18.3471 18.3471
562
+
563
+ k = 0.4491 0.1111 0.0000 ( 4436 PWs) bands (ev):
564
+
565
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
566
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
567
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
568
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
569
+
570
+ k = 0.5132 0.2222 0.0000 ( 4438 PWs) bands (ev):
571
+
572
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
573
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
574
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
575
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
576
+
577
+ k = 0.5774 0.3333 0.0000 ( 4425 PWs) bands (ev):
578
+
579
+ -13.0681 -13.0681 -13.0659 -13.0659 -11.0635 -11.0635 -0.4203 -0.4203
580
+ -0.4203 -0.4203 10.2526 10.2526 12.5000 12.5000 12.5038 12.5038
581
+ 13.0561 13.0561 14.9153 14.9153 14.9185 14.9185 14.9616 14.9616
582
+ 14.9617 14.9617 15.5831 15.5831 16.6528 16.6528
583
+
584
+ k = 0.6415 0.4444 0.0000 ( 4438 PWs) bands (ev):
585
+
586
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
587
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
588
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
589
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
590
+
591
+ k = 0.7057 0.5556 0.0000 ( 4436 PWs) bands (ev):
592
+
593
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
594
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
595
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
596
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
597
+
598
+ k = 0.7698 0.6667 0.0000 ( 4422 PWs) bands (ev):
599
+
600
+ -17.4281 -17.4281 -10.1015 -10.1015 -6.2535 -6.2535 -5.0818 -5.0818
601
+ 4.5242 4.5242 6.2644 6.2644 7.4255 7.4255 7.8318 7.8318
602
+ 9.1078 9.1078 13.3909 13.3909 15.3737 15.3737 15.5733 15.5733
603
+ 15.9787 15.9787 17.2522 17.2522 18.3471 18.3471
604
+
605
+ k = 0.8340 0.7778 0.0000 ( 4430 PWs) bands (ev):
606
+
607
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
608
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
609
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
610
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
611
+
612
+ k = 0.8981 0.8889 0.0000 ( 4430 PWs) bands (ev):
613
+
614
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
615
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
616
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
617
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
618
+
619
+ k = 0.5132 0.0000 0.0000 ( 4426 PWs) bands (ev):
620
+
621
+ -15.5153 -15.5153 -12.8586 -12.8586 -6.8229 -6.8229 -3.2279 -3.2279
622
+ 1.8142 1.8142 7.1312 7.1312 9.0418 9.0418 10.5011 10.5011
623
+ 11.8322 11.8322 12.4810 12.4810 13.6844 13.6844 15.2138 15.2138
624
+ 15.6420 15.6420 17.9135 17.9135 18.4169 18.4169
625
+
626
+ k = 0.5774 0.1111 0.0000 ( 4446 PWs) bands (ev):
627
+
628
+ -14.5607 -14.5607 -13.5502 -13.5502 -7.7940 -7.7940 -2.5321 -2.5321
629
+ 1.1927 1.1927 8.3320 8.3320 10.8820 10.8820 11.0341 11.0341
630
+ 11.6696 11.6696 12.5787 12.5787 13.6622 13.6622 13.7690 13.7690
631
+ 15.2152 15.2152 18.0319 18.0319 18.4200 18.4200
632
+
633
+ k = 0.6415 0.2222 0.0000 ( 4438 PWs) bands (ev):
634
+
635
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
636
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
637
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
638
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
639
+
640
+ k = 0.7057 0.3333 0.0000 ( 4438 PWs) bands (ev):
641
+
642
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
643
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
644
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
645
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
646
+
647
+ k = 0.7698 0.4444 0.0000 ( 4446 PWs) bands (ev):
648
+
649
+ -14.5607 -14.5607 -13.5502 -13.5502 -7.7940 -7.7940 -2.5321 -2.5321
650
+ 1.1927 1.1927 8.3320 8.3320 10.8820 10.8820 11.0341 11.0341
651
+ 11.6696 11.6696 12.5787 12.5787 13.6622 13.6622 13.7690 13.7690
652
+ 15.2152 15.2152 18.0319 18.0319 18.4200 18.4200
653
+
654
+ k = 0.8340 0.5556 0.0000 ( 4426 PWs) bands (ev):
655
+
656
+ -15.5153 -15.5153 -12.8586 -12.8586 -6.8229 -6.8229 -3.2279 -3.2279
657
+ 1.8142 1.8142 7.1312 7.1312 9.0418 9.0418 10.5011 10.5011
658
+ 11.8322 11.8322 12.4810 12.4810 13.6844 13.6844 15.2138 15.2138
659
+ 15.6420 15.6420 17.9135 17.9135 18.4169 18.4169
660
+
661
+ k = 0.8981 0.6667 0.0000 ( 4436 PWs) bands (ev):
662
+
663
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
664
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
665
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
666
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
667
+
668
+ k = 0.9623 0.7778 0.0000 ( 4443 PWs) bands (ev):
669
+
670
+ -16.5915 -16.5915 -10.1411 -10.1411 -8.6296 -8.6296 -4.1222 -4.1222
671
+ 3.5545 3.5545 7.4573 7.4573 8.8293 8.8293 10.2361 10.2361
672
+ 11.1950 11.1950 12.0087 12.0087 13.0915 13.0915 16.0888 16.0888
673
+ 16.5518 16.5518 18.2543 18.2543 18.7442 18.7442
674
+
675
+ k = 1.0264 0.8889 0.0000 ( 4436 PWs) bands (ev):
676
+
677
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
678
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
679
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
680
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
681
+
682
+ k = 0.6415 0.0000 0.0000 ( 4426 PWs) bands (ev):
683
+
684
+ -15.5153 -15.5153 -12.8586 -12.8586 -6.8229 -6.8229 -3.2279 -3.2279
685
+ 1.8142 1.8142 7.1312 7.1312 9.0418 9.0418 10.5011 10.5011
686
+ 11.8322 11.8322 12.4810 12.4810 13.6844 13.6844 15.2138 15.2138
687
+ 15.6420 15.6420 17.9135 17.9135 18.4169 18.4169
688
+
689
+ k = 0.7057 0.1111 0.0000 ( 4436 PWs) bands (ev):
690
+
691
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
692
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
693
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
694
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
695
+
696
+ k = 0.7698 0.2222 0.0000 ( 4443 PWs) bands (ev):
697
+
698
+ -16.5915 -16.5915 -10.1411 -10.1411 -8.6296 -8.6296 -4.1222 -4.1222
699
+ 3.5545 3.5545 7.4573 7.4573 8.8293 8.8293 10.2361 10.2361
700
+ 11.1950 11.1950 12.0087 12.0087 13.0915 13.0915 16.0888 16.0888
701
+ 16.5518 16.5518 18.2543 18.2543 18.7442 18.7442
702
+
703
+ k = 0.8340 0.3333 0.0000 ( 4436 PWs) bands (ev):
704
+
705
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
706
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
707
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
708
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
709
+
710
+ k = 0.8981 0.4444 0.0000 ( 4426 PWs) bands (ev):
711
+
712
+ -15.5153 -15.5153 -12.8586 -12.8586 -6.8229 -6.8229 -3.2279 -3.2279
713
+ 1.8142 1.8142 7.1312 7.1312 9.0418 9.0418 10.5011 10.5011
714
+ 11.8322 11.8322 12.4810 12.4810 13.6844 13.6844 15.2138 15.2138
715
+ 15.6420 15.6420 17.9135 17.9135 18.4169 18.4169
716
+
717
+ k = 0.9623 0.5556 0.0000 ( 4446 PWs) bands (ev):
718
+
719
+ -14.5607 -14.5607 -13.5502 -13.5502 -7.7940 -7.7940 -2.5321 -2.5321
720
+ 1.1927 1.1927 8.3320 8.3320 10.8820 10.8820 11.0341 11.0341
721
+ 11.6696 11.6696 12.5787 12.5787 13.6622 13.6622 13.7690 13.7690
722
+ 15.2152 15.2152 18.0319 18.0319 18.4200 18.4200
723
+
724
+ k = 1.0264 0.6667 0.0000 ( 4438 PWs) bands (ev):
725
+
726
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
727
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
728
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
729
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
730
+
731
+ k = 1.0906 0.7778 0.0000 ( 4438 PWs) bands (ev):
732
+
733
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
734
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
735
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
736
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
737
+
738
+ k = 1.1547 0.8889 0.0000 ( 4446 PWs) bands (ev):
739
+
740
+ -14.5607 -14.5607 -13.5502 -13.5502 -7.7940 -7.7940 -2.5321 -2.5321
741
+ 1.1927 1.1927 8.3320 8.3320 10.8820 10.8820 11.0341 11.0341
742
+ 11.6696 11.6696 12.5787 12.5787 13.6622 13.6622 13.7690 13.7690
743
+ 15.2152 15.2152 18.0319 18.0319 18.4200 18.4200
744
+
745
+ k = 0.7698 0.0000 0.0000 ( 4422 PWs) bands (ev):
746
+
747
+ -17.4281 -17.4281 -10.1015 -10.1015 -6.2535 -6.2535 -5.0818 -5.0818
748
+ 4.5242 4.5242 6.2644 6.2644 7.4255 7.4255 7.8318 7.8318
749
+ 9.1078 9.1078 13.3909 13.3909 15.3737 15.3737 15.5733 15.5733
750
+ 15.9787 15.9787 17.2522 17.2522 18.3471 18.3471
751
+
752
+ k = 0.8340 0.1111 0.0000 ( 4430 PWs) bands (ev):
753
+
754
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
755
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
756
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
757
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
758
+
759
+ k = 0.8981 0.2222 0.0000 ( 4430 PWs) bands (ev):
760
+
761
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
762
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
763
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
764
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
765
+
766
+ k = 0.9623 0.3333 0.0000 ( 4422 PWs) bands (ev):
767
+
768
+ -17.4281 -17.4281 -10.1015 -10.1015 -6.2535 -6.2535 -5.0818 -5.0818
769
+ 4.5242 4.5242 6.2644 6.2644 7.4255 7.4255 7.8318 7.8318
770
+ 9.1078 9.1078 13.3909 13.3909 15.3737 15.3737 15.5733 15.5733
771
+ 15.9787 15.9787 17.2522 17.2522 18.3471 18.3471
772
+
773
+ k = 1.0264 0.4444 0.0000 ( 4436 PWs) bands (ev):
774
+
775
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
776
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
777
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
778
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
779
+
780
+ k = 1.0906 0.5556 0.0000 ( 4438 PWs) bands (ev):
781
+
782
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
783
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
784
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
785
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
786
+
787
+ k = 1.1547 0.6667 0.0000 ( 4425 PWs) bands (ev):
788
+
789
+ -13.0681 -13.0681 -13.0659 -13.0659 -11.0635 -11.0635 -0.4203 -0.4203
790
+ -0.4203 -0.4203 10.2526 10.2526 12.5000 12.5000 12.5038 12.5038
791
+ 13.0561 13.0561 14.9153 14.9153 14.9185 14.9185 14.9616 14.9616
792
+ 14.9617 14.9617 15.5831 15.5831 16.6528 16.6528
793
+
794
+ k = 1.2189 0.7778 0.0000 ( 4438 PWs) bands (ev):
795
+
796
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
797
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
798
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
799
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
800
+
801
+ k = 1.2830 0.8889 0.0000 ( 4436 PWs) bands (ev):
802
+
803
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
804
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
805
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
806
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
807
+
808
+ k = 0.8981 0.0000 0.0000 ( 4426 PWs) bands (ev):
809
+
810
+ -18.8574 -18.8574 -7.1583 -7.1583 -6.7165 -6.7165 -5.2230 -5.2230
811
+ 4.2824 4.2824 5.8314 5.8314 7.0866 7.0866 7.6412 7.6412
812
+ 7.8971 7.8971 11.6879 11.6879 12.2296 12.2296 13.6094 13.6094
813
+ 14.4389 14.4389 19.3868 19.3868 22.1347 22.1347
814
+
815
+ k = 0.9623 0.1111 0.0000 ( 4425 PWs) bands (ev):
816
+
817
+ -19.1469 -19.1469 -7.0571 -7.0571 -6.1607 -6.1607 -5.2103 -5.2103
818
+ 3.8844 3.8844 5.4487 5.4487 6.7088 6.7088 8.4243 8.4243
819
+ 8.7224 8.7224 10.2885 10.2885 11.3123 11.3123 13.2415 13.2415
820
+ 14.3032 14.3032 19.3455 19.3455 22.2964 22.2964
821
+
822
+ k = 1.0264 0.2222 0.0000 ( 4426 PWs) bands (ev):
823
+
824
+ -18.8574 -18.8574 -7.1583 -7.1583 -6.7165 -6.7165 -5.2230 -5.2230
825
+ 4.2824 4.2824 5.8314 5.8314 7.0866 7.0866 7.6412 7.6412
826
+ 7.8971 7.8971 11.6879 11.6879 12.2296 12.2296 13.6094 13.6094
827
+ 14.4389 14.4389 19.3868 19.3868 22.1347 22.1347
828
+
829
+ k = 1.0906 0.3333 0.0000 ( 4430 PWs) bands (ev):
830
+
831
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
832
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
833
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
834
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
835
+
836
+ k = 1.1547 0.4444 0.0000 ( 4443 PWs) bands (ev):
837
+
838
+ -16.5915 -16.5915 -10.1411 -10.1411 -8.6296 -8.6296 -4.1222 -4.1222
839
+ 3.5545 3.5545 7.4573 7.4573 8.8293 8.8293 10.2361 10.2361
840
+ 11.1950 11.1950 12.0087 12.0087 13.0915 13.0915 16.0888 16.0888
841
+ 16.5518 16.5518 18.2543 18.2543 18.7442 18.7442
842
+
843
+ k = 1.2189 0.5556 0.0000 ( 4438 PWs) bands (ev):
844
+
845
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
846
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
847
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
848
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
849
+
850
+ k = 1.2830 0.6667 0.0000 ( 4438 PWs) bands (ev):
851
+
852
+ -14.7342 -14.7342 -12.2650 -12.2650 -9.6329 -9.6329 -2.2353 -2.2353
853
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
854
+ 12.8621 12.8621 12.9195 12.9195 13.1251 13.1251 15.4074 15.4074
855
+ 15.9221 15.9221 17.4914 17.4914 17.8804 17.8804
856
+
857
+ k = 1.3472 0.7778 0.0000 ( 4443 PWs) bands (ev):
858
+
859
+ -16.5915 -16.5915 -10.1411 -10.1411 -8.6296 -8.6296 -4.1222 -4.1222
860
+ 3.5545 3.5545 7.4573 7.4573 8.8293 8.8293 10.2361 10.2361
861
+ 11.1950 11.1950 12.0087 12.0087 13.0915 13.0915 16.0888 16.0888
862
+ 16.5518 16.5518 18.2543 18.2543 18.7442 18.7442
863
+
864
+ k = 1.4113 0.8889 0.0000 ( 4430 PWs) bands (ev):
865
+
866
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
867
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
868
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
869
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
870
+
871
+ k = 1.0264 0.0000 0.0000 ( 4463 PWs) bands (ev):
872
+
873
+ -19.7285 -19.7285 -7.7495 -7.7495 -4.5981 -4.5981 -4.0564 -4.0564
874
+ 3.0859 3.0859 4.6620 4.6620 5.9196 5.9196 8.1011 8.1011
875
+ 9.2293 9.2293 10.0880 10.0880 10.5918 10.5918 12.4649 12.4649
876
+ 12.8165 12.8165 19.4143 19.4143 22.4582 22.4582
877
+
878
+ k = 1.0906 0.1111 0.0000 ( 4463 PWs) bands (ev):
879
+
880
+ -19.7285 -19.7285 -7.7495 -7.7495 -4.5981 -4.5981 -4.0564 -4.0564
881
+ 3.0859 3.0859 4.6620 4.6620 5.9196 5.9196 8.1011 8.1011
882
+ 9.2293 9.2293 10.0880 10.0880 10.5918 10.5918 12.4649 12.4649
883
+ 12.8165 12.8165 19.4143 19.4143 22.4582 22.4582
884
+
885
+ k = 1.1547 0.2222 0.0000 ( 4425 PWs) bands (ev):
886
+
887
+ -19.1469 -19.1469 -7.0571 -7.0571 -6.1607 -6.1607 -5.2103 -5.2103
888
+ 3.8844 3.8844 5.4487 5.4487 6.7088 6.7088 8.4243 8.4243
889
+ 8.7224 8.7224 10.2885 10.2885 11.3123 11.3123 13.2415 13.2415
890
+ 14.3032 14.3032 19.3455 19.3455 22.2964 22.2964
891
+
892
+ k = 1.2189 0.3333 0.0000 ( 4430 PWs) bands (ev):
893
+
894
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
895
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
896
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
897
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
898
+
899
+ k = 1.2830 0.4444 0.0000 ( 4436 PWs) bands (ev):
900
+
901
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
902
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
903
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
904
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
905
+
906
+ k = 1.3472 0.5556 0.0000 ( 4446 PWs) bands (ev):
907
+
908
+ -14.5607 -14.5607 -13.5502 -13.5502 -7.7940 -7.7940 -2.5321 -2.5321
909
+ 1.1927 1.1927 8.3320 8.3320 10.8820 10.8820 11.0341 11.0341
910
+ 11.6696 11.6696 12.5787 12.5787 13.6622 13.6622 13.7690 13.7690
911
+ 15.2152 15.2152 18.0319 18.0319 18.4200 18.4200
912
+
913
+ k = 1.4113 0.6667 0.0000 ( 4436 PWs) bands (ev):
914
+
915
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
916
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2956 9.2956
917
+ 10.6680 10.6680 13.7687 13.7687 14.0621 14.0621 15.9607 15.9607
918
+ 16.2941 16.2941 16.9470 16.9470 18.1959 18.1959
919
+
920
+ k = 1.4755 0.7778 0.0000 ( 4430 PWs) bands (ev):
921
+
922
+ -17.9966 -17.9966 -8.6211 -8.6211 -6.6044 -6.6044 -5.7134 -5.7134
923
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
924
+ 8.8781 8.8781 12.4104 12.4104 12.6400 12.6400 14.7552 14.7552
925
+ 16.8721 16.8721 17.4167 17.4167 20.5007 20.5007
926
+
927
+ k = 1.5396 0.8889 0.0000 ( 4425 PWs) bands (ev):
928
+
929
+ -19.1469 -19.1469 -7.0571 -7.0571 -6.1607 -6.1607 -5.2103 -5.2103
930
+ 3.8844 3.8844 5.4487 5.4487 6.7088 6.7088 8.4243 8.4243
931
+ 8.7224 8.7224 10.2885 10.2885 11.3123 11.3123 13.2415 13.2415
932
+ 14.3032 14.3032 19.3455 19.3455 22.2964 22.2964
933
+
934
+ Writing all to output data dir ./out/gra.save/ :
935
+ XML data file, pseudopotentials, collected wavefunctions
936
+
937
+ init_run : 0.39s CPU 0.40s WALL ( 1 calls)
938
+ electrons : 49.17s CPU 49.45s WALL ( 1 calls)
939
+
940
+ Called by init_run:
941
+ wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
942
+ wfcinit:atom : 0.01s CPU 0.02s WALL ( 11 calls)
943
+ wfcinit:wfcr : 1.44s CPU 1.46s WALL ( 11 calls)
944
+ potinit : 0.04s CPU 0.05s WALL ( 1 calls)
945
+ hinit0 : 0.33s CPU 0.34s WALL ( 1 calls)
946
+
947
+ Called by electrons:
948
+ c_bands : 49.17s CPU 49.45s WALL ( 1 calls)
949
+ v_of_rho : 0.03s CPU 0.04s WALL ( 1 calls)
950
+ v_h : 0.00s CPU 0.00s WALL ( 1 calls)
951
+ v_xc : 0.03s CPU 0.03s WALL ( 1 calls)
952
+
953
+ Called by c_bands:
954
+ init_us_2 : 0.01s CPU 0.01s WALL ( 11 calls)
955
+ cegterg : 32.68s CPU 32.90s WALL ( 26 calls)
956
+
957
+ Called by sum_band:
958
+
959
+ Called by *egterg:
960
+ cdiaghg : 0.40s CPU 0.40s WALL ( 482 calls)
961
+ cegterg:over : 1.41s CPU 1.42s WALL ( 471 calls)
962
+ cegterg:upda : 1.02s CPU 1.05s WALL ( 471 calls)
963
+ cegterg:last : 1.54s CPU 1.54s WALL ( 265 calls)
964
+ h_psi : 29.21s CPU 29.38s WALL ( 508 calls)
965
+ g_psi : 0.23s CPU 0.23s WALL ( 471 calls)
966
+
967
+ Called by h_psi:
968
+ h_psi:calbec : 0.39s CPU 0.40s WALL ( 508 calls)
969
+ vloc_psi : 28.34s CPU 28.41s WALL ( 508 calls)
970
+ add_vuspsi : 0.33s CPU 0.33s WALL ( 508 calls)
971
+
972
+ General routines
973
+ calbec : 0.39s CPU 0.39s WALL ( 508 calls)
974
+ fft : 0.27s CPU 0.27s WALL ( 14 calls)
975
+ fftw : 23.45s CPU 23.51s WALL ( 31352 calls)
976
+ davcio : 0.00s CPU 0.03s WALL ( 22 calls)
977
+
978
+ Parallel routines
979
+
980
+ PWSCF : 49.79s CPU 53.27s WALL
981
+
982
+
983
+ This run was terminated on: 23:20:51 13Oct2025
984
+
985
+ =------------------------------------------------------------------------------=
986
+ JOB DONE.
987
+ =------------------------------------------------------------------------------=
datasets/graphene_soc/outputs/p2w.out ADDED
@@ -0,0 +1,160 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ Program PW2WANNIER v.7.4 starts on 13Oct2025 at 23:20:52
3
+ Git branch: HEAD
4
+ Last git commit: a546703a761ccaf2e961f281526947e5269d4e69
5
+ Last git commit date: Mon Oct 21 12:38:43 2024 +0000
6
+ Last git commit subject: Merge branch 'master-qe-v7.4' into 'master'
7
+
8
+ This program is part of the open-source Quantum ESPRESSO suite
9
+ for quantum simulation of materials; please cite
10
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
11
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
12
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
13
+ URL http://www.quantum-espresso.org",
14
+ in publications or presentations arising from this work. More details at
15
+ http://www.quantum-espresso.org/quote
16
+
17
+ Parallel version (MPI), running on 8 processors
18
+
19
+ MPI processes distributed on 1 nodes
20
+ R & G space division: proc/nbgrp/npool/nimage = 8
21
+ 5237 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/gra.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 62 62 24 4442 4442 1126
41
+ Max 63 63 25 4455 4455 1139
42
+ Sum 499 499 199 35599 35599 9075
43
+
44
+ Using Slab Decomposition
45
+
46
+ Reading collected, re-writing distributed wavefunctions
47
+
48
+ Spin CASE ( non-collinear )
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 ( 10)
62
+ - All guiding functions are given
63
+
64
+ Projections:
65
+ 0.000000 0.000000 0.000000 1 1 1 1.000000
66
+ 0.000000 0.000000 0.000000 1 1 1 1.000000
67
+ 0.288672 0.500005 0.000000 1 1 1 1.000000
68
+ 0.288672 0.500005 0.000000 1 1 1 1.000000
69
+ 0.144340 0.249995 0.000000 0 1 1 1.000000
70
+ 0.144340 0.249995 0.000000 0 1 1 1.000000
71
+ 0.577353 0.499995 0.000000 0 1 1 1.000000
72
+ 0.577353 0.499995 0.000000 0 1 1 1.000000
73
+ 0.144340 0.749995 0.000000 0 1 1 1.000000
74
+ 0.144340 0.749995 0.000000 0 1 1 1.000000
75
+
76
+ Reading data about k-point neighbours
77
+
78
+ All neighbours are found
79
+
80
+ Opening pp-files
81
+
82
+
83
+ --------------------------
84
+ *** Compute A projections
85
+ --------------------------
86
+
87
+ Number of local k points = 81
88
+ 1 2 3 4 5 6 7 8 9 10
89
+ 11 12 13 14 15 16 17 18 19 20
90
+ 21 22 23 24 25 26 27 28 29 30
91
+ 31 32 33 34 35 36 37 38 39 40
92
+ 41 42 43 44 45 46 47 48 49 50
93
+ 51 52 53 54 55 56 57 58 59 60
94
+ 61 62 63 64 65 66 67 68 69 70
95
+ 71 72 73 74 75 76 77 78 79 80
96
+ 81
97
+ AMN calculated
98
+
99
+ ---------------
100
+ *** Compute M
101
+ ---------------
102
+
103
+ Number of local k points = 81
104
+ 1 2 3 4 5 6 7 8 9 10
105
+ 11 12 13 14 15 16 17 18 19 20
106
+ 21 22 23 24 25 26 27 28 29 30
107
+ 31 32 33 34 35 36 37 38 39 40
108
+ 41 42 43 44 45 46 47 48 49 50
109
+ 51 52 53 54 55 56 57 58 59 60
110
+ 61 62 63 64 65 66 67 68 69 70
111
+ 71 72 73 74 75 76 77 78 79 80
112
+ 81
113
+ MMN calculated
114
+
115
+ --------------------------------
116
+ *** Spin matrix is not computed
117
+ --------------------------------
118
+
119
+ -----------------------------------
120
+ *** Orbital terms are not computed
121
+ -----------------------------------
122
+
123
+ -----------------------------------
124
+ *** SHC terms are not computed
125
+ -----------------------------------
126
+
127
+ ----------------
128
+ *** Write bands
129
+ ----------------
130
+
131
+
132
+ -----------------------------
133
+ *** Plot info is not printed
134
+ -----------------------------
135
+
136
+ -----------------------------
137
+ *** Parity info is not printed
138
+ -----------------------------
139
+
140
+ ------------
141
+ *** Stop pp
142
+ ------------
143
+
144
+
145
+ init_pw2wan : 0.48s CPU 0.52s WALL ( 1 calls)
146
+ compute_amn : 7.29s CPU 7.30s WALL ( 1 calls)
147
+ compute_mmn : 4.38s CPU 4.93s WALL ( 1 calls)
148
+
149
+ Internal routines:
150
+ compute_u_kb : 3.74s CPU 4.21s WALL ( 648 calls)
151
+
152
+ PW2WANNIER : 12.15s CPU 12.75s WALL
153
+
154
+
155
+ This run was terminated on: 23:21: 5 13Oct2025
156
+
157
+ =------------------------------------------------------------------------------=
158
+ JOB DONE.
159
+ =------------------------------------------------------------------------------=
160
+
datasets/graphene_soc/outputs/qe_bands.xml ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b4b919ad695dc4b3da391aeed2bf59b9715b9b767161da7d327c7b39444bdee9
3
+ size 716001
datasets/graphene_soc/outputs/scf.out ADDED
@@ -0,0 +1,864 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ Program PWSCF v.7.4 starts on 13Oct2025 at 23:16:47
3
+ Git branch: HEAD
4
+ Last git commit: a546703a761ccaf2e961f281526947e5269d4e69
5
+ Last git commit date: Mon Oct 21 12:38:43 2024 +0000
6
+ Last git commit subject: Merge branch 'master-qe-v7.4' into 'master'
7
+
8
+ This program is part of the open-source Quantum ESPRESSO suite
9
+ for quantum simulation of materials; please cite
10
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
11
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
12
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
13
+ URL http://www.quantum-espresso.org",
14
+ in publications or presentations arising from this work. More details at
15
+ http://www.quantum-espresso.org/quote
16
+
17
+ Parallel version (MPI), running on 8 processors
18
+
19
+ MPI processes distributed on 1 nodes
20
+ 8284 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 = 8
32
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
33
+ a serial algorithm will be used
34
+
35
+
36
+ G-vector sticks info
37
+ --------------------
38
+ sticks: dense smooth PW G-vecs: dense smooth PW
39
+ Sum 499 499 151 35599 35599 5945
40
+
41
+ Using Slab Decomposition
42
+
43
+
44
+
45
+ bravais-lattice index = 0
46
+ lattice parameter (alat) = 4.6487 a.u.
47
+ unit-cell volume = 353.6691 (a.u.)^3
48
+ number of atoms/cell = 2
49
+ number of atomic types = 1
50
+ number of electrons = 8.00
51
+ number of Kohn-Sham states= 16
52
+ kinetic-energy cutoff = 82.0000 Ry
53
+ charge density cutoff = 328.0000 Ry
54
+ scf convergence threshold = 4.0E-10
55
+ mixing beta = 0.4000
56
+ number of iterations used = 8 plain mixing
57
+ Exchange-correlation= PBE
58
+ ( 1 4 3 4 0 0 0)
59
+ Non magnetic calculation with spin-orbit
60
+
61
+
62
+ celldm(1)= 4.648724 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) = ( 0.866025 -0.500000 0.000000 )
67
+ a(2) = ( 0.000000 1.000000 0.000000 )
68
+ a(3) = ( 0.000000 0.000000 4.065042 )
69
+
70
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
71
+ b(1) = ( 1.154701 0.000000 0.000000 )
72
+ b(2) = ( 0.577350 1.000000 -0.000000 )
73
+ b(3) = ( -0.000000 0.000000 0.246000 )
74
+
75
+
76
+ PseudoPot. # 1 for C read from file:
77
+ ../../../pseudo/nc-fr-04_pbe_standard/C.upf
78
+ MD5 check sum: d80ec9912146af6c4c1760317d1f95e9
79
+ Pseudo is Norm-conserving + core correction, Zval = 4.0
80
+ Generated using ONCVPSP code by D. R. Hamann
81
+ Using radial grid of 1248 points, 6 beta functions with:
82
+ l(1) = 0
83
+ l(2) = 0
84
+ l(3) = 1
85
+ l(4) = 1
86
+ l(5) = 1
87
+ l(6) = 1
88
+
89
+ atomic species valence mass pseudopotential
90
+ C 4.00 12.00000 C ( 1.00)
91
+
92
+ 24 Sym. Ops., with inversion, found (12 have fractional translation)
93
+
94
+
95
+ s frac. trans.
96
+
97
+ isym = 1 identity
98
+
99
+ cryst. s( 1) = ( 1 0 0 )
100
+ ( 0 1 0 )
101
+ ( 0 0 1 )
102
+
103
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
104
+ ( 0.0000000 1.0000000 0.0000000 )
105
+ ( 0.0000000 0.0000000 1.0000000 )
106
+
107
+
108
+ isym = 2 180 deg rotation - cart. axis [0,0,1]
109
+
110
+ cryst. s( 2) = ( -1 0 0 ) f =( -0.3333333 )
111
+ ( 0 -1 0 ) ( 0.3333333 )
112
+ ( 0 0 1 ) ( 0.0000000 )
113
+
114
+ cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2886751 )
115
+ ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
116
+ ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
117
+
118
+
119
+ isym = 3 180 deg rotation - cart. axis [0,1,0]
120
+
121
+ cryst. s( 3) = ( -1 -1 0 ) f =( -0.3333333 )
122
+ ( 0 1 0 ) ( 0.3333333 )
123
+ ( 0 0 -1 ) ( 0.0000000 )
124
+
125
+ cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2886751 )
126
+ ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 )
127
+ ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
128
+
129
+
130
+ isym = 4 180 deg rotation - cart. axis [1,0,0]
131
+
132
+ cryst. s( 4) = ( 1 1 0 )
133
+ ( 0 -1 0 )
134
+ ( 0 0 -1 )
135
+
136
+ cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
137
+ ( 0.0000000 -1.0000000 0.0000000 )
138
+ ( 0.0000000 0.0000000 -1.0000000 )
139
+
140
+
141
+ isym = 5 60 deg rotation - cryst. axis [0,0,1]
142
+
143
+ cryst. s( 5) = ( 1 1 0 ) f =( -0.3333333 )
144
+ ( -1 0 0 ) ( 0.3333333 )
145
+ ( 0 0 1 ) ( 0.0000000 )
146
+
147
+ cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2886751 )
148
+ ( 0.8660254 0.5000000 0.0000000 ) ( 0.5000000 )
149
+ ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
150
+
151
+
152
+ isym = 6 60 deg rotation - cryst. axis [0,0,-1]
153
+
154
+ cryst. s( 6) = ( 0 -1 0 ) f =( -0.3333333 )
155
+ ( 1 1 0 ) ( 0.3333333 )
156
+ ( 0 0 1 ) ( 0.0000000 )
157
+
158
+ cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( -0.2886751 )
159
+ ( -0.8660254 0.5000000 0.0000000 ) ( 0.5000000 )
160
+ ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
161
+
162
+
163
+ isym = 7 120 deg rotation - cryst. axis [0,0,1]
164
+
165
+ cryst. s( 7) = ( 0 1 0 )
166
+ ( -1 -1 0 )
167
+ ( 0 0 1 )
168
+
169
+ cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
170
+ ( 0.8660254 -0.5000000 0.0000000 )
171
+ ( 0.0000000 0.0000000 1.0000000 )
172
+
173
+
174
+ isym = 8 120 deg rotation - cryst. axis [0,0,-1]
175
+
176
+ cryst. s( 8) = ( -1 -1 0 )
177
+ ( 1 0 0 )
178
+ ( 0 0 1 )
179
+
180
+ cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
181
+ ( -0.8660254 -0.5000000 0.0000000 )
182
+ ( 0.0000000 0.0000000 1.0000000 )
183
+
184
+
185
+ isym = 9 180 deg rotation - cryst. axis [1,-1,0]
186
+
187
+ cryst. s( 9) = ( 1 0 0 ) f =( -0.3333333 )
188
+ ( -1 -1 0 ) ( 0.3333333 )
189
+ ( 0 0 -1 ) ( 0.0000000 )
190
+
191
+ cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2886751 )
192
+ ( -0.8660254 -0.5000000 0.0000000 ) ( 0.5000000 )
193
+ ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
194
+
195
+
196
+ isym = 10 180 deg rotation - cryst. axis [2,1,0]
197
+
198
+ cryst. s(10) = ( 0 1 0 ) f =( -0.3333333 )
199
+ ( 1 0 0 ) ( 0.3333333 )
200
+ ( 0 0 -1 ) ( 0.0000000 )
201
+
202
+ cart. s(10) = ( 0.5000000 0.8660254 0.0000000 ) f =( -0.2886751 )
203
+ ( 0.8660254 -0.5000000 0.0000000 ) ( 0.5000000 )
204
+ ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
205
+
206
+
207
+ isym = 11 180 deg rotation - cryst. axis [0,1,0]
208
+
209
+ cryst. s(11) = ( 0 -1 0 )
210
+ ( -1 0 0 )
211
+ ( 0 0 -1 )
212
+
213
+ cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 )
214
+ ( -0.8660254 0.5000000 0.0000000 )
215
+ ( 0.0000000 0.0000000 -1.0000000 )
216
+
217
+
218
+ isym = 12 180 deg rotation - cryst. axis [1,1,0]
219
+
220
+ cryst. s(12) = ( -1 0 0 )
221
+ ( 1 1 0 )
222
+ ( 0 0 -1 )
223
+
224
+ cart. s(12) = ( -0.5000000 0.8660254 0.0000000 )
225
+ ( 0.8660254 0.5000000 0.0000000 )
226
+ ( 0.0000000 0.0000000 -1.0000000 )
227
+
228
+
229
+ isym = 13 inversion
230
+
231
+ cryst. s(13) = ( -1 0 0 ) f =( -0.3333333 )
232
+ ( 0 -1 0 ) ( 0.3333333 )
233
+ ( 0 0 -1 ) ( 0.0000000 )
234
+
235
+ cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2886751 )
236
+ ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
237
+ ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
238
+
239
+
240
+ isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
241
+
242
+ cryst. s(14) = ( 1 0 0 )
243
+ ( 0 1 0 )
244
+ ( 0 0 -1 )
245
+
246
+ cart. s(14) = ( 1.0000000 0.0000000 0.0000000 )
247
+ ( 0.0000000 1.0000000 0.0000000 )
248
+ ( 0.0000000 0.0000000 -1.0000000 )
249
+
250
+
251
+ isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
252
+
253
+ cryst. s(15) = ( 1 1 0 )
254
+ ( 0 -1 0 )
255
+ ( 0 0 1 )
256
+
257
+ cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
258
+ ( 0.0000000 -1.0000000 0.0000000 )
259
+ ( 0.0000000 0.0000000 1.0000000 )
260
+
261
+
262
+ isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
263
+
264
+ cryst. s(16) = ( -1 -1 0 ) f =( -0.3333333 )
265
+ ( 0 1 0 ) ( 0.3333333 )
266
+ ( 0 0 1 ) ( 0.0000000 )
267
+
268
+ cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2886751 )
269
+ ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 )
270
+ ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
271
+
272
+
273
+ isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
274
+
275
+ cryst. s(17) = ( -1 -1 0 )
276
+ ( 1 0 0 )
277
+ ( 0 0 -1 )
278
+
279
+ cart. s(17) = ( -0.5000000 0.8660254 0.0000000 )
280
+ ( -0.8660254 -0.5000000 0.0000000 )
281
+ ( 0.0000000 0.0000000 -1.0000000 )
282
+
283
+
284
+ isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
285
+
286
+ cryst. s(18) = ( 0 1 0 )
287
+ ( -1 -1 0 )
288
+ ( 0 0 -1 )
289
+
290
+ cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 )
291
+ ( 0.8660254 -0.5000000 0.0000000 )
292
+ ( 0.0000000 0.0000000 -1.0000000 )
293
+
294
+
295
+ isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
296
+
297
+ cryst. s(19) = ( 0 -1 0 ) f =( -0.3333333 )
298
+ ( 1 1 0 ) ( 0.3333333 )
299
+ ( 0 0 -1 ) ( 0.0000000 )
300
+
301
+ cart. s(19) = ( 0.5000000 0.8660254 0.0000000 ) f =( -0.2886751 )
302
+ ( -0.8660254 0.5000000 0.0000000 ) ( 0.5000000 )
303
+ ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
304
+
305
+
306
+ isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
307
+
308
+ cryst. s(20) = ( 1 1 0 ) f =( -0.3333333 )
309
+ ( -1 0 0 ) ( 0.3333333 )
310
+ ( 0 0 -1 ) ( 0.0000000 )
311
+
312
+ cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2886751 )
313
+ ( 0.8660254 0.5000000 0.0000000 ) ( 0.5000000 )
314
+ ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
315
+
316
+
317
+ isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
318
+
319
+ cryst. s(21) = ( -1 0 0 )
320
+ ( 1 1 0 )
321
+ ( 0 0 1 )
322
+
323
+ cart. s(21) = ( -0.5000000 0.8660254 0.0000000 )
324
+ ( 0.8660254 0.5000000 0.0000000 )
325
+ ( 0.0000000 0.0000000 1.0000000 )
326
+
327
+
328
+ isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
329
+
330
+ cryst. s(22) = ( 0 -1 0 )
331
+ ( -1 0 0 )
332
+ ( 0 0 1 )
333
+
334
+ cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 )
335
+ ( -0.8660254 0.5000000 0.0000000 )
336
+ ( 0.0000000 0.0000000 1.0000000 )
337
+
338
+
339
+ isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
340
+
341
+ cryst. s(23) = ( 0 1 0 ) f =( -0.3333333 )
342
+ ( 1 0 0 ) ( 0.3333333 )
343
+ ( 0 0 1 ) ( 0.0000000 )
344
+
345
+ cart. s(23) = ( 0.5000000 0.8660254 0.0000000 ) f =( -0.2886751 )
346
+ ( 0.8660254 -0.5000000 0.0000000 ) ( 0.5000000 )
347
+ ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
348
+
349
+
350
+ isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
351
+
352
+ cryst. s(24) = ( 1 0 0 ) f =( -0.3333333 )
353
+ ( -1 -1 0 ) ( 0.3333333 )
354
+ ( 0 0 1 ) ( 0.0000000 )
355
+
356
+ cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2886751 )
357
+ ( -0.8660254 -0.5000000 0.0000000 ) ( 0.5000000 )
358
+ ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
359
+
360
+
361
+ Cartesian axes
362
+
363
+ site n. atom positions (alat units)
364
+ 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
365
+ 2 C tau( 2) = ( 0.2886751 0.5000000 0.0000000 )
366
+
367
+ Crystallographic axes
368
+
369
+ site n. atom positions (cryst. coord.)
370
+ 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
371
+ 2 C tau( 2) = ( 0.3333333 0.6666667 0.0000000 )
372
+
373
+ number of k points= 12 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
374
+ cart. coord. in units 2pi/alat
375
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457
376
+ k( 2) = ( 0.0641500 0.1111111 0.0000000), wk = 0.0740741
377
+ k( 3) = ( 0.1283001 0.2222222 0.0000000), wk = 0.0740741
378
+ k( 4) = ( 0.1924501 0.3333333 0.0000000), wk = 0.0740741
379
+ k( 5) = ( 0.2566001 0.4444444 0.0000000), wk = 0.0740741
380
+ k( 6) = ( 0.1924501 0.1111111 0.0000000), wk = 0.0740741
381
+ k( 7) = ( 0.2566001 0.2222222 0.0000000), wk = 0.1481481
382
+ k( 8) = ( 0.3207501 0.3333333 0.0000000), wk = 0.1481481
383
+ k( 9) = ( 0.3849002 0.4444444 0.0000000), wk = 0.0740741
384
+ k( 10) = ( 0.3849002 0.2222222 0.0000000), wk = 0.0740741
385
+ k( 11) = ( 0.4490502 0.3333333 0.0000000), wk = 0.1481481
386
+ k( 12) = ( 0.5773503 0.3333333 0.0000000), wk = 0.0246914
387
+
388
+ cryst. coord.
389
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457
390
+ k( 2) = ( -0.0000000 0.1111111 0.0000000), wk = 0.0740741
391
+ k( 3) = ( -0.0000000 0.2222222 0.0000000), wk = 0.0740741
392
+ k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741
393
+ k( 5) = ( -0.0000000 0.4444444 0.0000000), wk = 0.0740741
394
+ k( 6) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0740741
395
+ k( 7) = ( 0.1111111 0.2222222 0.0000000), wk = 0.1481481
396
+ k( 8) = ( 0.1111111 0.3333333 0.0000000), wk = 0.1481481
397
+ k( 9) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0740741
398
+ k( 10) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0740741
399
+ k( 11) = ( 0.2222222 0.3333333 0.0000000), wk = 0.1481481
400
+ k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0246914
401
+
402
+ Dense grid: 35599 G-vectors FFT dimensions: ( 27, 27, 120)
403
+
404
+ Dynamical RAM for wfc: 2.17 MB
405
+
406
+ Dynamical RAM for wfc (w. buffer): 6.50 MB
407
+
408
+ Dynamical RAM for str. fact: 0.54 MB
409
+
410
+ Dynamical RAM for local pot: 0.00 MB
411
+
412
+ Dynamical RAM for nlocal pot: 1.89 MB
413
+
414
+ Dynamical RAM for qrad: 0.87 MB
415
+
416
+ Dynamical RAM for rho,v,vnew: 14.53 MB
417
+
418
+ Dynamical RAM for rhoin: 4.84 MB
419
+
420
+ Dynamical RAM for rho*nmix: 34.76 MB
421
+
422
+ Dynamical RAM for G-vectors: 2.31 MB
423
+
424
+ Dynamical RAM for h,s,v(r/c): 0.05 MB
425
+
426
+ Dynamical RAM for <psi|beta>: 0.01 MB
427
+
428
+ Dynamical RAM for psi: 4.33 MB
429
+
430
+ Dynamical RAM for hpsi: 4.33 MB
431
+
432
+ Dynamical RAM for wfcinit/wfcrot: 3.25 MB
433
+
434
+ Estimated static dynamical RAM per process > 37.91 MB
435
+
436
+ Estimated max dynamical RAM per process > 81.40 MB
437
+
438
+ Estimated total dynamical RAM > 407.84 MB
439
+
440
+ Initial potential from superposition of free atoms
441
+
442
+ starting charge 7.9999, renormalised to 8.0000
443
+
444
+ negative rho (up, down): 1.403E-07 0.000E+00
445
+ Starting wfcs are 16 randomized atomic wfcs
446
+
447
+ total cpu time spent up to now is 0.8 secs
448
+
449
+ per-process dynamical memory: 48.9 Mb
450
+
451
+ Self-consistent Calculation
452
+
453
+ iteration # 1 ecut= 82.00 Ry beta= 0.40
454
+ Davidson diagonalization with overlap
455
+
456
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
457
+ 82 MiB given to the printing process from OS
458
+ 52 MiB allocation reported by mallinfo(arena+hblkhd)
459
+ 7938 MiB available memory on the node where the printing process lives
460
+ ------------------
461
+ ethr = 1.00E-02, avg # of iterations = 5.2
462
+
463
+ negative rho (up, down): 2.130E-08 0.000E+00
464
+
465
+ total cpu time spent up to now is 1.4 secs
466
+
467
+ total energy = -24.10029263 Ry
468
+ estimated scf accuracy < 0.19749113 Ry
469
+
470
+ iteration # 2 ecut= 82.00 Ry beta= 0.40
471
+ Davidson diagonalization with overlap
472
+
473
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
474
+ 127 MiB given to the printing process from OS
475
+ 96 MiB allocation reported by mallinfo(arena+hblkhd)
476
+ 7785 MiB available memory on the node where the printing process lives
477
+ ------------------
478
+ ethr = 2.47E-03, avg # of iterations = 7.7
479
+
480
+ total cpu time spent up to now is 2.1 secs
481
+
482
+ total energy = -24.08657240 Ry
483
+ estimated scf accuracy < 0.04056753 Ry
484
+
485
+ iteration # 3 ecut= 82.00 Ry beta= 0.40
486
+ Davidson diagonalization with overlap
487
+
488
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
489
+ 132 MiB given to the printing process from OS
490
+ 100 MiB allocation reported by mallinfo(arena+hblkhd)
491
+ 7760 MiB available memory on the node where the printing process lives
492
+ ------------------
493
+ ethr = 5.07E-04, avg # of iterations = 8.3
494
+
495
+ total cpu time spent up to now is 2.8 secs
496
+
497
+ total energy = -24.09385321 Ry
498
+ estimated scf accuracy < 0.00101953 Ry
499
+
500
+ iteration # 4 ecut= 82.00 Ry beta= 0.40
501
+ Davidson diagonalization with overlap
502
+
503
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
504
+ 136 MiB given to the printing process from OS
505
+ 104 MiB allocation reported by mallinfo(arena+hblkhd)
506
+ 7752 MiB available memory on the node where the printing process lives
507
+ ------------------
508
+ ethr = 1.27E-05, avg # of iterations = 6.9
509
+
510
+ total cpu time spent up to now is 3.5 secs
511
+
512
+ total energy = -24.09372731 Ry
513
+ estimated scf accuracy < 0.00079486 Ry
514
+
515
+ iteration # 5 ecut= 82.00 Ry beta= 0.40
516
+ Davidson diagonalization with overlap
517
+
518
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
519
+ 140 MiB given to the printing process from OS
520
+ 109 MiB allocation reported by mallinfo(arena+hblkhd)
521
+ 7742 MiB available memory on the node where the printing process lives
522
+ ------------------
523
+ ethr = 9.94E-06, avg # of iterations = 4.8
524
+
525
+ total cpu time spent up to now is 4.0 secs
526
+
527
+ total energy = -24.09387342 Ry
528
+ estimated scf accuracy < 0.00000491 Ry
529
+
530
+ iteration # 6 ecut= 82.00 Ry beta= 0.40
531
+ Davidson diagonalization with overlap
532
+
533
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
534
+ 145 MiB given to the printing process from OS
535
+ 113 MiB allocation reported by mallinfo(arena+hblkhd)
536
+ 7718 MiB available memory on the node where the printing process lives
537
+ ------------------
538
+ ethr = 6.14E-08, avg # of iterations = 9.1
539
+
540
+ total cpu time spent up to now is 4.9 secs
541
+
542
+ total energy = -24.09387500 Ry
543
+ estimated scf accuracy < 0.00000014 Ry
544
+
545
+ iteration # 7 ecut= 82.00 Ry beta= 0.40
546
+ Davidson diagonalization with overlap
547
+
548
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
549
+ 149 MiB given to the printing process from OS
550
+ 117 MiB allocation reported by mallinfo(arena+hblkhd)
551
+ 7659 MiB available memory on the node where the printing process lives
552
+ ------------------
553
+ ethr = 1.70E-09, avg # of iterations = 8.3
554
+
555
+ total cpu time spent up to now is 5.6 secs
556
+
557
+ total energy = -24.09387504 Ry
558
+ estimated scf accuracy < 3.5E-09 Ry
559
+
560
+ iteration # 8 ecut= 82.00 Ry beta= 0.40
561
+ Davidson diagonalization with overlap
562
+
563
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
564
+ 153 MiB given to the printing process from OS
565
+ 122 MiB allocation reported by mallinfo(arena+hblkhd)
566
+ 7709 MiB available memory on the node where the printing process lives
567
+ ------------------
568
+ c_bands: 1 eigenvalues not converged
569
+ ethr = 4.35E-11, avg # of iterations = 9.2
570
+
571
+ total cpu time spent up to now is 6.3 secs
572
+
573
+ total energy = -24.09387503 Ry
574
+ estimated scf accuracy < 4.9E-09 Ry
575
+
576
+ iteration # 9 ecut= 82.00 Ry beta= 0.40
577
+ Davidson diagonalization with overlap
578
+
579
+ ---- Real-time Memory Report at c_bands before calling an iterative solver
580
+ 157 MiB given to the printing process from OS
581
+ 126 MiB allocation reported by mallinfo(arena+hblkhd)
582
+ 7695 MiB available memory on the node where the printing process lives
583
+ ------------------
584
+ ethr = 4.35E-11, avg # of iterations = 4.9
585
+
586
+ total cpu time spent up to now is 6.9 secs
587
+
588
+ End of self-consistent calculation
589
+
590
+ k = 0.0000 0.0000 0.0000 ( 4447 PWs) bands (ev):
591
+
592
+ -20.0207 -20.0207 -8.0999 -8.0999 -3.4828 -3.4828 -3.4736 -3.4736
593
+ 2.6869 2.6869 4.2668 4.2668 5.5263 5.5263 8.0116 8.0116
594
+
595
+ occupation numbers
596
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
597
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
598
+
599
+ k = 0.0642 0.1111 0.0000 ( 4463 PWs) bands (ev):
600
+
601
+ -19.7285 -19.7285 -7.7495 -7.7495 -4.5981 -4.5981 -4.0564 -4.0564
602
+ 3.0860 3.0860 4.6620 4.6620 5.9196 5.9196 8.1011 8.1011
603
+
604
+ occupation numbers
605
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
606
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
607
+
608
+ k = 0.1283 0.2222 0.0000 ( 4426 PWs) bands (ev):
609
+
610
+ -18.8575 -18.8575 -7.1583 -7.1583 -6.7165 -6.7165 -5.2230 -5.2230
611
+ 4.2824 4.2824 5.8314 5.8314 7.0866 7.0866 7.6412 7.6412
612
+
613
+ occupation numbers
614
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
615
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
616
+
617
+ k = 0.1925 0.3333 0.0000 ( 4422 PWs) bands (ev):
618
+
619
+ -17.4281 -17.4281 -10.1015 -10.1015 -6.2535 -6.2535 -5.0818 -5.0818
620
+ 4.5242 4.5242 6.2644 6.2644 7.4255 7.4255 7.8318 7.8318
621
+
622
+ occupation numbers
623
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
624
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
625
+
626
+ k = 0.2566 0.4444 0.0000 ( 4426 PWs) bands (ev):
627
+
628
+ -15.5153 -15.5153 -12.8586 -12.8586 -6.8229 -6.8229 -3.2279 -3.2279
629
+ 1.8142 1.8142 7.1312 7.1312 9.0418 9.0418 10.5011 10.5011
630
+
631
+ occupation numbers
632
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
633
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
634
+
635
+ k = 0.1925 0.1111 0.0000 ( 4425 PWs) bands (ev):
636
+
637
+ -19.1469 -19.1469 -7.0571 -7.0571 -6.1607 -6.1607 -5.2104 -5.2104
638
+ 3.8844 3.8844 5.4487 5.4487 6.7088 6.7088 8.4243 8.4243
639
+
640
+ occupation numbers
641
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
642
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
643
+
644
+ k = 0.2566 0.2222 0.0000 ( 4430 PWs) bands (ev):
645
+
646
+ -17.9966 -17.9966 -8.6212 -8.6212 -6.6044 -6.6044 -5.7134 -5.7134
647
+ 5.4775 5.4775 5.7841 5.7841 7.0225 7.0225 8.2626 8.2626
648
+
649
+ occupation numbers
650
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
651
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
652
+
653
+ k = 0.3208 0.3333 0.0000 ( 4436 PWs) bands (ev):
654
+
655
+ -16.3149 -16.3149 -11.3929 -11.3929 -7.4918 -7.4918 -3.8753 -3.8753
656
+ 2.9249 2.9249 7.8405 7.8405 8.4978 8.4978 9.2957 9.2957
657
+
658
+ occupation numbers
659
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
660
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
661
+
662
+ k = 0.3849 0.4444 0.0000 ( 4446 PWs) bands (ev):
663
+
664
+ -14.5607 -14.5607 -13.5502 -13.5502 -7.7940 -7.7940 -2.5321 -2.5321
665
+ 1.1927 1.1927 8.3320 8.3320 10.8820 10.8820 11.0341 11.0341
666
+
667
+ occupation numbers
668
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
669
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
670
+
671
+ k = 0.3849 0.2222 0.0000 ( 4443 PWs) bands (ev):
672
+
673
+ -16.5915 -16.5915 -10.1411 -10.1411 -8.6297 -8.6297 -4.1222 -4.1222
674
+ 3.5545 3.5545 7.4574 7.4574 8.8293 8.8293 10.2361 10.2361
675
+
676
+ occupation numbers
677
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
678
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
679
+
680
+ k = 0.4491 0.3333 0.0000 ( 4438 PWs) bands (ev):
681
+
682
+ -14.7342 -14.7342 -12.2651 -12.2651 -9.6329 -9.6329 -2.2353 -2.2353
683
+ 1.3035 1.3035 10.1632 10.1632 10.5849 10.5849 11.2019 11.2019
684
+
685
+ occupation numbers
686
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
687
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
688
+
689
+ k = 0.5774 0.3333 0.0000 ( 4425 PWs) bands (ev):
690
+
691
+ -13.0681 -13.0681 -13.0659 -13.0659 -11.0635 -11.0635 -0.4203 -0.4203
692
+ -0.4203 -0.4203 10.2527 10.2527 12.5000 12.5000 12.5038 12.5038
693
+
694
+ occupation numbers
695
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5000 0.5000
696
+ 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
697
+
698
+ the Fermi energy is -0.4013 ev
699
+
700
+ ! total energy = -24.09387504 Ry
701
+ estimated scf accuracy < 2.4E-11 Ry
702
+ smearing contrib. (-TS) = -0.00016207 Ry
703
+ internal energy E=F+TS = -24.09371297 Ry
704
+
705
+ The total energy is F=E-TS. E is the sum of the following terms:
706
+ one-electron contribution = -90.86310843 Ry
707
+ hartree contribution = 47.30675556 Ry
708
+ xc contribution = -8.58980715 Ry
709
+ ewald contribution = 28.05244705 Ry
710
+
711
+ convergence has been achieved in 9 iterations
712
+
713
+ Forces acting on atoms (cartesian axes, Ry/au):
714
+
715
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
716
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
717
+ The non-local contrib. to forces
718
+ atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000
719
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
720
+ The ionic contribution to forces
721
+ atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000
722
+ atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000
723
+ The local contribution to forces
724
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
725
+ atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
726
+ The core correction contribution to forces
727
+ atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
728
+ atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
729
+ The Hubbard contrib. to forces
730
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
731
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
732
+ The SCF correction term to forces
733
+ atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
734
+ atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
735
+
736
+ Total force = 0.000000 Total SCF correction = 0.000000
737
+
738
+
739
+ Computing stress (Cartesian axis) and pressure
740
+
741
+ total stress (Ry/bohr**3) (kbar) P= 7.34
742
+ 0.00007644 0.00000000 0.00000000 11.24 0.00 0.00
743
+ 0.00000000 0.00007644 0.00000000 0.00 11.24 0.00
744
+ 0.00000000 0.00000000 -0.00000322 0.00 0.00 -0.47
745
+
746
+ kinetic stress (kbar) 4511.70 -0.00 -0.00
747
+ -0.00 4511.70 -0.00
748
+ 0.00 0.00 4976.33
749
+
750
+ local stress (kbar) -42244.43 0.00 0.00
751
+ 0.00 -42244.43 -0.00
752
+ 0.00 -0.00 43610.10
753
+
754
+ nonloc. stress (kbar) -461.53 0.00 0.00
755
+ 0.00 -461.53 0.00
756
+ 0.00 0.00 -387.99
757
+
758
+ hartree stress (kbar) 19333.14 0.00 -0.00
759
+ 0.00 19333.14 -0.00
760
+ -0.00 -0.00 -18989.52
761
+
762
+ exc-cor stress (kbar) -357.33 -0.00 -0.00
763
+ -0.00 -357.33 0.00
764
+ -0.00 0.00 -400.04
765
+
766
+ corecor stress (kbar) -678.12 0.00 0.00
767
+ 0.00 -678.12 0.00
768
+ 0.00 0.00 -661.85
769
+
770
+ ewald stress (kbar) 19907.82 -0.00 -0.00
771
+ -0.00 19907.82 -0.00
772
+ -0.00 -0.00 -28147.50
773
+
774
+ hubbard stress (kbar) 0.00 0.00 0.00
775
+ 0.00 0.00 0.00
776
+ 0.00 0.00 0.00
777
+
778
+ DFT-D stress (kbar) 0.00 0.00 0.00
779
+ 0.00 0.00 0.00
780
+ 0.00 0.00 0.00
781
+
782
+ XDM stress (kbar) 0.00 0.00 0.00
783
+ 0.00 0.00 0.00
784
+ 0.00 0.00 0.00
785
+
786
+ dft-nl stress (kbar) 0.00 0.00 0.00
787
+ 0.00 0.00 0.00
788
+ 0.00 0.00 0.00
789
+
790
+ TS-vdW stress (kbar) 0.00 0.00 0.00
791
+ 0.00 0.00 0.00
792
+ 0.00 0.00 0.00
793
+
794
+ MDB stress (kbar) 0.00 0.00 0.00
795
+ 0.00 0.00 0.00
796
+ 0.00 0.00 0.00
797
+
798
+ 3D-RISM stress (kbar) 0.00 0.00 0.00
799
+ 0.00 0.00 0.00
800
+ 0.00 0.00 0.00
801
+
802
+
803
+ Writing all to output data dir ./out/gra.save/ :
804
+ XML data file, charge density, pseudopotentials, collected wavefunctions
805
+
806
+ init_run : 0.70s CPU 0.72s WALL ( 1 calls)
807
+ electrons : 6.10s CPU 6.17s WALL ( 1 calls)
808
+ forces : 0.05s CPU 0.05s WALL ( 1 calls)
809
+ stress : 0.10s CPU 0.11s WALL ( 1 calls)
810
+
811
+ Called by init_run:
812
+ wfcinit : 0.28s CPU 0.28s WALL ( 1 calls)
813
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
814
+ wfcinit:wfcr : 0.27s CPU 0.27s WALL ( 2 calls)
815
+ potinit : 0.06s CPU 0.08s WALL ( 1 calls)
816
+ hinit0 : 0.34s CPU 0.34s WALL ( 1 calls)
817
+
818
+ Called by electrons:
819
+ c_bands : 4.92s CPU 4.94s WALL ( 9 calls)
820
+ sum_band : 0.65s CPU 0.66s WALL ( 9 calls)
821
+ v_of_rho : 0.27s CPU 0.28s WALL ( 10 calls)
822
+ v_h : 0.02s CPU 0.02s WALL ( 10 calls)
823
+ v_xc : 0.30s CPU 0.32s WALL ( 12 calls)
824
+ mix_rho : 0.16s CPU 0.18s WALL ( 9 calls)
825
+
826
+ Called by c_bands:
827
+ init_us_2 : 0.04s CPU 0.04s WALL ( 42 calls)
828
+ cegterg : 3.86s CPU 3.88s WALL ( 18 calls)
829
+
830
+ Called by sum_band:
831
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 9 calls)
832
+ sum_band:loo : 0.50s CPU 0.50s WALL ( 9 calls)
833
+ sum_band:buf : 0.01s CPU 0.01s WALL ( 18 calls)
834
+ sum_band:ini : 0.02s CPU 0.02s WALL ( 18 calls)
835
+
836
+ Called by *egterg:
837
+ cdiaghg : 0.03s CPU 0.03s WALL ( 149 calls)
838
+ cegterg:over : 0.14s CPU 0.14s WALL ( 131 calls)
839
+ cegterg:upda : 0.12s CPU 0.12s WALL ( 131 calls)
840
+ cegterg:last : 0.12s CPU 0.12s WALL ( 57 calls)
841
+ h_psi : 3.65s CPU 3.66s WALL ( 151 calls)
842
+ g_psi : 0.02s CPU 0.02s WALL ( 131 calls)
843
+
844
+ Called by h_psi:
845
+ h_psi:calbec : 0.07s CPU 0.07s WALL ( 151 calls)
846
+ vloc_psi : 3.50s CPU 3.51s WALL ( 151 calls)
847
+ add_vuspsi : 0.06s CPU 0.06s WALL ( 151 calls)
848
+
849
+ General routines
850
+ calbec : 0.09s CPU 0.10s WALL ( 185 calls)
851
+ fft : 0.43s CPU 0.43s WALL ( 181 calls)
852
+ ffts : 0.04s CPU 0.04s WALL ( 36 calls)
853
+ fftw : 3.20s CPU 3.21s WALL ( 4776 calls)
854
+
855
+ Parallel routines
856
+
857
+ PWSCF : 7.00s CPU 7.12s WALL
858
+
859
+
860
+ This run was terminated on: 23:16:54 13Oct2025
861
+
862
+ =------------------------------------------------------------------------------=
863
+ JOB DONE.
864
+ =------------------------------------------------------------------------------=