vasp
6.3.2
27Jun22 (build Jan 12 2023 12:08:26) complex parallel
Lin64
2025 02 28
08:15:00
Optical spectra QuasiParticle G0W0 Si23N3O61H13 from job 1337
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00000001
-0.02000000
0
2
1
400.00000000
1536
0.82000000 0.75000000
F
0
0.02000000
1
T
T
F
1
10.00278269 0.00000000 0.00000000
0.00000000 10.00278269 0.00000000
0.00000000 0.00000000 10.00278269
1000.83503932
0.09997218 0.00000000 0.00000000
0.00000000 0.09997218 0.00000000
0.00000000 0.00000000 0.09997218
0.20177908 0.62345454 0.18485557
0.16574477 0.84412492 0.44485191
0.05732541 0.61420332 0.39289124
0.58377842 0.89322127 0.25887948
0.37630215 0.76973105 0.27053632
0.57931186 0.64900733 0.32670524
0.35857957 0.32242230 0.26471232
0.34827576 0.00922380 0.34065985
0.16791347 0.16237488 0.22616261
0.77217705 0.07397041 0.12902446
0.93727878 0.23209044 0.25065188
0.00903324 0.08316741 0.06498270
0.16589797 0.67316521 0.78636505
0.23530324 0.59787391 0.01613391
0.36861298 0.62183977 0.81167283
0.17928366 0.09157069 0.50366463
0.10827266 0.39831010 0.28508902
0.90556668 0.40514688 0.44486737
0.74290574 0.01960382 0.76846424
0.58813994 0.81507845 0.79767773
0.78652625 0.64429474 0.81889464
0.57602980 0.08595423 0.71390769
0.74492420 0.26888767 0.63069064
0.48681929 0.31918375 0.68741997
0.49453229 0.24919942 0.39463571
0.48780451 0.51829406 0.35992834
0.69903095 0.29968016 0.25331412
0.31594812 0.20290232 0.66005822
0.01876501 0.28153227 0.58338010
0.24259517 0.45351118 0.66527191
0.00736343 0.84528960 0.15555978
0.84876048 0.82309189 0.52673551
0.78254871 0.81349547 0.31149302
0.00738569 0.70555623 0.91773037
0.00212755 0.89227043 0.71020501
0.87605538 0.01583632 0.87547450
0.38822839 0.21322168 0.03822447
0.55003981 0.35932212 0.09942854
0.40039688 0.41846883 0.93589760
0.72675776 0.10753198 0.32787276
0.16766442 0.89199341 0.19711274
0.93253577 0.04723784 0.51820003
0.12914982 0.06716310 0.84418217
0.35066072 0.15984731 0.85654292
0.26315938 0.05068127 0.05421553
0.59119158 0.64670818 0.89767784
0.87915367 0.71149622 0.10670517
0.72435429 0.50658430 0.06491948
0.86396880 0.65967604 0.57348245
0.02355724 0.52608143 0.60517369
0.67846309 0.49219812 0.65193237
0.24408045 0.77080917 0.20913159
0.11239593 0.72786992 0.44662265
0.12771041 0.54326900 0.28279094
0.44457888 0.89848710 0.29736995
0.43562286 0.64152879 0.30230220
0.65064576 0.76074786 0.27778907
0.39831677 0.13839214 0.42112442
0.24812028 0.03419319 0.20791032
0.21234117 0.29701370 0.25719670
0.80218389 0.19879969 0.21641620
0.03112776 0.14667093 0.19272663
0.87195838 0.06022900 0.01632293
0.15176568 0.67122914 0.92540470
0.34802449 0.54982650 0.94189905
0.26251024 0.59583188 0.70904861
0.29490946 0.17340698 0.51517036
0.93946982 0.54637848 0.47300504
0.97338357 0.34840859 0.32807987
0.61021872 0.94947627 0.75347879
0.48398531 0.70611339 0.81329315
0.89501233 0.59390722 0.90650353
0.71322398 0.13821918 0.68658448
0.62443095 0.36626218 0.64744852
0.46571784 0.17705750 0.73167181
0.43451946 0.38676317 0.37468784
0.67029355 0.41083732 0.16297296
0.63392496 0.22914836 0.35998162
0.04642042 0.14401394 0.54184689
0.10311842 0.40511613 0.62280699
0.35087062 0.36074616 0.67309870
0.94095230 0.91748651 0.58659092
0.77740712 0.89957861 0.43198725
0.89535731 0.78197952 0.23413208
0.03672158 0.74652351 0.74793020
0.00507196 0.99955043 0.80596546
0.96494304 0.79349341 0.02630937
0.44357956 0.27792495 0.15490564
0.54252201 0.40722526 0.96205598
0.33573186 0.29228271 0.93476455
0.67625847 0.00788682 0.21559049
0.22340915 0.96750964 0.43821796
0.82411203 0.03531311 0.42317871
0.23409563 0.12715254 0.76830933
0.38470468 0.07567342 0.98395071
0.13445934 0.06410896 0.99095854
0.69689449 0.74559568 0.87058047
0.84335118 0.58633686 0.04805822
0.62590368 0.51956867 0.95608640
0.98722421 0.64942702 0.65989283
0.86703314 0.31869194 0.56330273
0.75622915 0.59765425 0.67337341
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
3 3 3
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.33333333 0.33333333 0.00000000
0.00000000 0.33333333 0.33333333
0.33333333 0.00000000 0.33333333
-0.33333333 0.33333333 0.00000000
-0.33333333 0.00000000 0.33333333
0.00000000 -0.33333333 0.33333333
0.33333333 0.33333333 0.33333333
-0.33333333 0.33333333 0.33333333
-0.33333333 -0.33333333 0.33333333
0.33333333 -0.33333333 0.33333333
0.03703704
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
Optical spectra QuasiParticle G0W0 Si23N
F
normal
400.00000000
627.11200000
0.00000001
38
10
1536
-1
-1
408.00000000
0
0
0
0
0.00000000
0
0.02000000
0.50000000
T
T
F
0.00000000 0.00000000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00000000
0.00000000
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
50
50
50
100
100
100
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
10.00000000
2
0.00001000
0
0.82000000 0.75000000
301
10.00000000
-10.00000000
0.00000000
1
T
F
T
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1
4
-1
T
F
F
F
F
F
3
-1
F
10.81100000 14.00100000
0.00000000 0.00000000
1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
5.88726494
1.00000000
F
F
F
F
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
1
F
F
102
2
ion
element
atomtype
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
B 1
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
N 2
type
atomspertype
element
mass
valence
pseudopotential
51B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
51N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
10.00278269 0.00000000 0.00000000
0.00000000 10.00278269 0.00000000
0.00000000 0.00000000 10.00278269
1000.83503932
0.09997218 0.00000000 0.00000000
0.00000000 0.09997218 0.00000000
0.00000000 0.00000000 0.09997218
0.20177908 0.62345454 0.18485557
0.16574477 0.84412492 0.44485191
0.05732541 0.61420332 0.39289124
0.58377842 0.89322127 0.25887948
0.37630215 0.76973105 0.27053632
0.57931186 0.64900733 0.32670524
0.35857957 0.32242230 0.26471232
0.34827576 0.00922380 0.34065985
0.16791347 0.16237488 0.22616261
0.77217705 0.07397041 0.12902446
0.93727878 0.23209044 0.25065188
0.00903324 0.08316741 0.06498270
0.16589797 0.67316521 0.78636505
0.23530324 0.59787391 0.01613391
0.36861298 0.62183977 0.81167283
0.17928366 0.09157069 0.50366463
0.10827266 0.39831010 0.28508902
0.90556668 0.40514688 0.44486737
0.74290574 0.01960382 0.76846424
0.58813994 0.81507845 0.79767773
0.78652625 0.64429474 0.81889464
0.57602980 0.08595423 0.71390769
0.74492420 0.26888767 0.63069064
0.48681929 0.31918375 0.68741997
0.49453229 0.24919942 0.39463571
0.48780451 0.51829406 0.35992834
0.69903095 0.29968016 0.25331412
0.31594812 0.20290232 0.66005822
0.01876501 0.28153227 0.58338010
0.24259517 0.45351118 0.66527191
0.00736343 0.84528960 0.15555978
0.84876048 0.82309189 0.52673551
0.78254871 0.81349547 0.31149302
0.00738569 0.70555623 0.91773037
0.00212755 0.89227043 0.71020501
0.87605538 0.01583632 0.87547450
0.38822839 0.21322168 0.03822447
0.55003981 0.35932212 0.09942854
0.40039688 0.41846883 0.93589760
0.72675776 0.10753198 0.32787276
0.16766442 0.89199341 0.19711274
0.93253577 0.04723784 0.51820003
0.12914982 0.06716310 0.84418217
0.35066072 0.15984731 0.85654292
0.26315938 0.05068127 0.05421553
0.59119158 0.64670818 0.89767784
0.87915367 0.71149622 0.10670517
0.72435429 0.50658430 0.06491948
0.86396880 0.65967604 0.57348245
0.02355724 0.52608143 0.60517369
0.67846309 0.49219812 0.65193237
0.24408045 0.77080917 0.20913159
0.11239593 0.72786992 0.44662265
0.12771041 0.54326900 0.28279094
0.44457888 0.89848710 0.29736995
0.43562286 0.64152879 0.30230220
0.65064576 0.76074786 0.27778907
0.39831677 0.13839214 0.42112442
0.24812028 0.03419319 0.20791032
0.21234117 0.29701370 0.25719670
0.80218389 0.19879969 0.21641620
0.03112776 0.14667093 0.19272663
0.87195838 0.06022900 0.01632293
0.15176568 0.67122914 0.92540470
0.34802449 0.54982650 0.94189905
0.26251024 0.59583188 0.70904861
0.29490946 0.17340698 0.51517036
0.93946982 0.54637848 0.47300504
0.97338357 0.34840859 0.32807987
0.61021872 0.94947627 0.75347879
0.48398531 0.70611339 0.81329315
0.89501233 0.59390722 0.90650353
0.71322398 0.13821918 0.68658448
0.62443095 0.36626218 0.64744852
0.46571784 0.17705750 0.73167181
0.43451946 0.38676317 0.37468784
0.67029355 0.41083732 0.16297296
0.63392496 0.22914836 0.35998162
0.04642042 0.14401394 0.54184689
0.10311842 0.40511613 0.62280699
0.35087062 0.36074616 0.67309870
0.94095230 0.91748651 0.58659092
0.77740712 0.89957861 0.43198725
0.89535731 0.78197952 0.23413208
0.03672158 0.74652351 0.74793020
0.00507196 0.99955043 0.80596546
0.96494304 0.79349341 0.02630937
0.44357956 0.27792495 0.15490564
0.54252201 0.40722526 0.96205598
0.33573186 0.29228271 0.93476455
0.67625847 0.00788682 0.21559049
0.22340915 0.96750964 0.43821796
0.82411203 0.03531311 0.42317871
0.23409563 0.12715254 0.76830933
0.38470468 0.07567342 0.98395071
0.13445934 0.06410896 0.99095854
0.69689449 0.74559568 0.87058047
0.84335118 0.58633686 0.04805822
0.62590368 0.51956867 0.95608640
0.98722421 0.64942702 0.65989283
0.86703314 0.31869194 0.56330273
0.75622915 0.59765425 0.67337341