vasp
6.3.2
27Jun22 (build Jan 12 2023 12:08:26) complex parallel
Lin64
2025 02 07
19:02:38
Optical spectra QuasiParticle G0W0 (Si35O58F7) (from job 1241) (std*12)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00000001
-0.02000000
0
2
1
414.63500000
1932
1.11000000 0.73000000 0.72000000
F
0
0.02000000
1
T
T
F
1
11.92787212 0.00000000 0.00000000
0.00000000 11.92787212 0.00000000
0.00000000 0.00000000 11.92787212
1697.02766812
0.08383725 0.00000000 0.00000000
0.00000000 0.08383725 0.00000000
0.00000000 0.00000000 0.08383725
0.28745861 0.65421672 0.32039003
0.94655811 0.23978471 0.45786051
0.15081349 0.05775766 0.47861563
0.51045712 0.75988619 0.81777366
0.35858882 0.97993741 0.84838520
0.10603967 0.76680435 0.99149794
0.09204637 0.73021608 0.72727331
0.21567601 0.46812882 0.15512712
0.02589039 0.14284449 0.82054089
0.69443582 0.18254441 0.37637264
0.20245803 0.00395637 0.96535339
0.29738442 0.57646843 0.00866421
0.85989761 0.61609476 0.68668791
0.98798259 0.39082015 0.81125598
0.95997715 0.36898786 0.14013963
0.37092867 0.35491584 0.63637628
0.81096817 0.03171917 0.87316496
0.73358160 0.60548292 0.24613967
0.55618483 0.52416519 0.70227725
0.69563190 0.16895490 0.95861727
0.86795514 0.40479636 0.65424783
0.43325705 0.34909847 0.22040574
0.50346252 0.36817381 0.40401934
0.49041336 0.09158027 0.45590650
0.48930146 0.59277899 0.16707535
0.87589746 0.76339327 0.11383024
0.76423789 0.77324603 0.88612331
0.35136253 0.09681987 0.67046802
0.58670952 0.15431503 0.13344901
0.29825928 0.91128060 0.32642141
0.17791154 0.55483629 0.52808327
0.71375824 0.35401177 0.77557517
0.72152243 0.55644507 0.51098810
0.22186018 0.51206633 0.77280617
0.45289879 0.00099260 0.11874956
0.43866171 0.96163157 0.99407694
0.43011289 0.08867883 0.80507278
0.62366206 0.29855020 0.40868000
0.14634713 0.89194668 0.02416536
0.41570117 0.63854854 0.27472156
0.00535256 0.26734927 0.87119292
0.79284809 0.44195712 0.53209213
0.82716411 0.70378518 0.22653908
0.19233117 0.63252709 0.70950512
0.59625336 0.54404470 0.57281209
0.62577094 0.79002448 0.87485996
0.78389426 0.65954797 0.57721746
0.80446383 0.68194090 0.79689969
0.64988357 0.47889133 0.79001959
0.20387780 0.00306237 0.35870701
0.68093495 0.07721241 0.85095864
0.09146819 0.42005738 0.13020933
0.42308375 0.62696323 0.04854911
0.25235028 0.10070915 0.55333015
0.09799999 0.07180030 0.90938788
0.07047850 0.75904095 0.85848091
0.27747685 0.61663333 0.45570847
0.05025662 0.14954158 0.45069493
0.40898726 0.34680642 0.50529810
0.70952377 0.29489898 0.90275172
0.50484030 0.64648618 0.74853951
0.20565046 0.56776155 0.25288936
0.81795378 0.10472826 0.99352270
0.28428986 0.98655326 0.72545840
0.37508040 0.94768395 0.21679602
0.45900860 0.43061525 0.70703451
0.90927980 0.07764620 0.79011628
0.67444564 0.16100565 0.23911263
0.46498526 0.07525067 0.58922008
0.29751334 0.36649618 0.20222869
0.24808176 0.78447448 0.30496959
0.11304529 0.45275971 0.82267801
0.48127182 0.24275661 0.14630133
0.40727041 0.83979954 0.82229741
0.82028963 0.89611861 0.86967940
0.49714574 0.45702316 0.16222989
0.26121049 0.44813618 0.65187229
0.07117555 0.92153035 0.63447748
0.15254128 0.82698582 0.64984292
0.63278015 0.08221787 0.44691826
0.00226450 0.73032919 0.07305986
0.93130126 0.29531495 0.58150387
0.90390600 0.49666105 0.17880301
0.98157700 0.68082830 0.66940802
0.61608043 0.64072782 0.18129897
0.33537715 0.23871858 0.68955490
0.21104704 0.68218762 0.00773951
0.78737975 0.73382520 0.01376942
0.77936645 0.48629118 0.18679535
0.82751678 0.19166377 0.40537000
0.70611247 0.58821632 0.37888733
0.07229992 0.94287845 0.51831924
0.30995972 0.53147132 0.87613579
0.24233510 0.08085261 0.07203954
0.87513777 0.89509161 0.13840857
0.63391248 0.27663878 0.69686719
0.91789631 0.46111227 0.90666188
0.09190365 0.15736840 0.70546444
0.38694597 0.89101273 0.42700395
0.98574959 0.33826003 0.37233987
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
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
Optical spectra QuasiParticle G0W0 (Si35
F
normal
414.63500000
613.61400000
0.00000001
38
10
1932
-1
-1
537.00000000
0
0
0
0
0.00000000
0
0.02000000
0.50000000
T
T
F
0.00000000 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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
414.63500000
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
60
60
60
120
120
120
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
1.11000000 0.73000000 0.72000000
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
4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 18.99800000
0.00000000 0.00000000 0.00000000
1.00000000 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
10.18216601
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
100
3
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
F 3
F 3
F 3
F 3
F 3
F 3
F 3
type
atomspertype
element
mass
valence
pseudopotential
35Si 28.08500000 4.00000000 PAW_PBE Si_GW 04May2012
58O 16.00000000 6.00000000 PAW_PBE O_GW 28Sep2005
7F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
11.92787212 0.00000000 0.00000000
0.00000000 11.92787212 0.00000000
0.00000000 0.00000000 11.92787212
1697.02766812
0.08383725 0.00000000 0.00000000
0.00000000 0.08383725 0.00000000
0.00000000 0.00000000 0.08383725
0.28745861 0.65421672 0.32039003
0.94655811 0.23978471 0.45786051
0.15081349 0.05775766 0.47861563
0.51045712 0.75988619 0.81777366
0.35858882 0.97993741 0.84838520
0.10603967 0.76680435 0.99149794
0.09204637 0.73021608 0.72727331
0.21567601 0.46812882 0.15512712
0.02589039 0.14284449 0.82054089
0.69443582 0.18254441 0.37637264
0.20245803 0.00395637 0.96535339
0.29738442 0.57646843 0.00866421
0.85989761 0.61609476 0.68668791
0.98798259 0.39082015 0.81125598
0.95997715 0.36898786 0.14013963
0.37092867 0.35491584 0.63637628
0.81096817 0.03171917 0.87316496
0.73358160 0.60548292 0.24613967
0.55618483 0.52416519 0.70227725
0.69563190 0.16895490 0.95861727
0.86795514 0.40479636 0.65424783
0.43325705 0.34909847 0.22040574
0.50346252 0.36817381 0.40401934
0.49041336 0.09158027 0.45590650
0.48930146 0.59277899 0.16707535
0.87589746 0.76339327 0.11383024
0.76423789 0.77324603 0.88612331
0.35136253 0.09681987 0.67046802
0.58670952 0.15431503 0.13344901
0.29825928 0.91128060 0.32642141
0.17791154 0.55483629 0.52808327
0.71375824 0.35401177 0.77557517
0.72152243 0.55644507 0.51098810
0.22186018 0.51206633 0.77280617
0.45289879 0.00099260 0.11874956
0.43866171 0.96163157 0.99407694
0.43011289 0.08867883 0.80507278
0.62366206 0.29855020 0.40868000
0.14634713 0.89194668 0.02416536
0.41570117 0.63854854 0.27472156
0.00535256 0.26734927 0.87119292
0.79284809 0.44195712 0.53209213
0.82716411 0.70378518 0.22653908
0.19233117 0.63252709 0.70950512
0.59625336 0.54404470 0.57281209
0.62577094 0.79002448 0.87485996
0.78389426 0.65954797 0.57721746
0.80446383 0.68194090 0.79689969
0.64988357 0.47889133 0.79001959
0.20387780 0.00306237 0.35870701
0.68093495 0.07721241 0.85095864
0.09146819 0.42005738 0.13020933
0.42308375 0.62696323 0.04854911
0.25235028 0.10070915 0.55333015
0.09799999 0.07180030 0.90938788
0.07047850 0.75904095 0.85848091
0.27747685 0.61663333 0.45570847
0.05025662 0.14954158 0.45069493
0.40898726 0.34680642 0.50529810
0.70952377 0.29489898 0.90275172
0.50484030 0.64648618 0.74853951
0.20565046 0.56776155 0.25288936
0.81795378 0.10472826 0.99352270
0.28428986 0.98655326 0.72545840
0.37508040 0.94768395 0.21679602
0.45900860 0.43061525 0.70703451
0.90927980 0.07764620 0.79011628
0.67444564 0.16100565 0.23911263
0.46498526 0.07525067 0.58922008
0.29751334 0.36649618 0.20222869
0.24808176 0.78447448 0.30496959
0.11304529 0.45275971 0.82267801
0.48127182 0.24275661 0.14630133
0.40727041 0.83979954 0.82229741
0.82028963 0.89611861 0.86967940
0.49714574 0.45702316 0.16222989
0.26121049 0.44813618 0.65187229
0.07117555 0.92153035 0.63447748
0.15254128 0.82698582 0.64984292
0.63278015 0.08221787 0.44691826
0.00226450 0.73032919 0.07305986
0.93130126 0.29531495 0.58150387
0.90390600 0.49666105 0.17880301
0.98157700 0.68082830 0.66940802
0.61608043 0.64072782 0.18129897
0.33537715 0.23871858 0.68955490
0.21104704 0.68218762 0.00773951
0.78737975 0.73382520 0.01376942
0.77936645 0.48629118 0.18679535
0.82751678 0.19166377 0.40537000
0.70611247 0.58821632 0.37888733
0.07229992 0.94287845 0.51831924
0.30995972 0.53147132 0.87613579
0.24233510 0.08085261 0.07203954
0.87513777 0.89509161 0.13840857
0.63391248 0.27663878 0.69686719
0.91789631 0.46111227 0.90666188
0.09190365 0.15736840 0.70546444
0.38694597 0.89101273 0.42700395
0.98574959 0.33826003 0.37233987