vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 09 11
22:09:51
Si32O59F10 optical spectra from job 2530
0
Normal
Normal (blocked Davidson)
F
1
2
1
180
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.72000000
Auto
1
0.20000000
1
F
T
1
9.75526167 -0.19994634 -0.40320500
0.00000000 10.03299123 -0.00653267
0.00000000 0.00000000 13.50656991
1321.94816591
0.10250878 0.00000000 0.00000000
0.00204289 0.09967117 0.00000000
0.00306113 0.00004821 0.07403804
0.15680061 0.12021514 0.95501177
0.38258092 0.13071422 0.41298295
0.06451640 0.34816474 0.09282304
0.30041446 0.33979893 0.23654877
0.14120070 0.15276782 0.53572060
0.40498781 0.07749747 0.83153294
0.05712548 0.42039723 0.61347980
0.47036089 0.34163570 0.78045456
0.14019330 0.62603779 0.00810496
0.37275120 0.53637153 0.39382287
0.14601377 0.89420118 0.12085657
0.40343355 0.96301773 0.23963262
0.12947692 0.64375925 0.47319723
0.39002958 0.59251842 0.87955665
0.03621396 0.88290456 0.59640910
0.29529148 0.81446705 0.72842514
0.64237297 0.10535351 0.96792164
0.88895157 0.13621484 0.40614569
0.55608442 0.32931862 0.11480617
0.81925580 0.35558606 0.22513119
0.63642876 0.14257913 0.53587884
0.89396576 0.10601213 0.83521439
0.66167621 0.42745694 0.64910998
0.90307824 0.38520542 0.78529260
0.64126125 0.60333012 0.00497332
0.90371687 0.60857522 0.33088652
0.57791937 0.87428036 0.09141945
0.98116200 0.90216799 0.29275304
0.67262146 0.55150329 0.44698155
0.89833644 0.70084030 0.89371921
0.54637682 0.86422058 0.60564932
0.80511378 0.84284949 0.71932775
0.18245594 0.97853367 0.02302261
0.32589832 0.23613056 0.32750662
0.09099061 0.23488651 0.01801316
0.31191141 0.47595445 0.29139571
0.39140545 0.33368176 0.14175994
0.14685671 0.31103451 0.19221594
0.28300853 0.09537834 0.49903891
0.04192386 0.17493028 0.44191511
0.06978485 0.03725434 0.60020943
0.40100293 0.20385255 0.74535190
0.15034454 0.28903993 0.59919903
0.37098211 0.43808854 0.84770609
0.49732627 0.43495383 0.68576762
0.30713080 0.15124794 0.91850315
0.04528872 0.08840143 0.87155617
0.10732393 0.49564468 0.06607506
0.09899869 0.73931997 0.08755514
0.42469644 0.00207056 0.35280987
0.53952586 0.87794586 0.20117268
0.26805723 0.87411558 0.20735435
0.28141826 0.66288688 0.42328259
0.04411040 0.55059009 0.39397860
0.13218870 0.54600106 0.57172189
0.34583959 0.68956453 0.78901894
0.07170403 0.79322837 0.49979446
0.30885034 0.95236625 0.79154159
0.38640254 0.84352312 0.63514825
0.13184399 0.81871454 0.69380467
0.29817471 0.61778347 0.98142852
0.05106747 0.63407061 0.90473829
0.66489539 0.98773169 0.05241511
0.87105636 0.26233551 0.31572928
0.57202273 0.22385451 0.02378082
0.82430229 0.51081462 0.25827877
0.89592755 0.34604604 0.12317186
0.65561699 0.31893753 0.20952299
0.79975202 0.10778488 0.49878554
0.52805399 0.17780796 0.44857874
0.57464361 0.02901522 0.60530641
0.88263654 0.21749893 0.75799958
0.66777263 0.26725369 0.61233974
0.03109604 0.44033558 0.72822386
0.76278864 0.46433616 0.74166043
0.79470815 0.13511120 0.92841736
0.54489987 0.04073626 0.87566510
0.59352433 0.47979259 0.06183363
0.93735293 0.75221694 0.29002717
0.65418204 0.72834619 0.07731967
0.86643071 0.99231333 0.34685106
0.00539381 0.94947211 0.17427563
0.79230646 0.64905614 0.41857102
0.52851926 0.59551834 0.40008753
0.68038442 0.53481592 0.56680628
0.86660073 0.71635061 0.77672935
0.83858146 0.96756006 0.78147232
0.87647457 0.85646268 0.61442791
0.64170010 0.81571006 0.70274924
0.79905256 0.59926651 0.95988580
0.54885622 0.62580509 0.90585896
0.70574839 0.39749972 0.42560104
0.57787076 0.79551639 0.50658221
0.36057928 0.41736182 0.47893342
0.43808453 0.10067919 0.18138274
0.93357155 0.38429494 0.89983457
0.92536246 0.84137137 0.95827257
0.90956024 0.40881819 0.56889320
0.59547080 0.30736682 0.85697972
0.43620434 0.85985653 0.02788975
0.11903136 0.95569473 0.35021109
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
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
0.33333333 0.33333333 0.00000000
-0.33333333 0.33333333 0.00000000
-0.00000000 -0.00000000 0.33333333
0.33333333 -0.00000000 0.33333333
-0.33333333 -0.00000000 0.33333333
-0.00000000 0.33333333 0.33333333
0.33333333 0.33333333 0.33333333
-0.33333333 0.33333333 0.33333333
-0.00000000 -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
Si32O59F10 optical spectra from job 2530
F
normal
400.00000000
613.61400000
0.00001000
38
10
332
-1
-1
552.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
180
-5
2
400.00000000
T
F
0.00000000
0.00000001
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
48
50
70
96
100
140
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.72000000
301
10.00000000
-10.00000000
0.00000000
1
F
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
-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
7.85315742
1.00000000
F
F
F
F
0
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
180
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
F
101
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
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
O 2
F 3
F 3
F 3
F 3
F 3
F 3
F 3
F 3
F 3
F 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
59O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
10F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
9.75526167 -0.19994634 -0.40320500
0.00000000 10.03299123 -0.00653267
0.00000000 0.00000000 13.50656991
1321.94816591
0.10250878 0.00000000 0.00000000
0.00204289 0.09967117 0.00000000
0.00306113 0.00004821 0.07403804
0.15680061 0.12021514 0.95501177
0.38258092 0.13071422 0.41298295
0.06451640 0.34816474 0.09282304
0.30041446 0.33979893 0.23654877
0.14120070 0.15276782 0.53572060
0.40498781 0.07749747 0.83153294
0.05712548 0.42039723 0.61347980
0.47036089 0.34163570 0.78045456
0.14019330 0.62603779 0.00810496
0.37275120 0.53637153 0.39382287
0.14601377 0.89420118 0.12085657
0.40343355 0.96301773 0.23963262
0.12947692 0.64375925 0.47319723
0.39002958 0.59251842 0.87955665
0.03621396 0.88290456 0.59640910
0.29529148 0.81446705 0.72842514
0.64237297 0.10535351 0.96792164
0.88895157 0.13621484 0.40614569
0.55608442 0.32931862 0.11480617
0.81925580 0.35558606 0.22513119
0.63642876 0.14257913 0.53587884
0.89396576 0.10601213 0.83521439
0.66167621 0.42745694 0.64910998
0.90307824 0.38520542 0.78529260
0.64126125 0.60333012 0.00497332
0.90371687 0.60857522 0.33088652
0.57791937 0.87428036 0.09141945
0.98116200 0.90216799 0.29275304
0.67262146 0.55150329 0.44698155
0.89833644 0.70084030 0.89371921
0.54637682 0.86422058 0.60564932
0.80511378 0.84284949 0.71932775
0.18245594 0.97853367 0.02302261
0.32589832 0.23613056 0.32750662
0.09099061 0.23488651 0.01801316
0.31191141 0.47595445 0.29139571
0.39140545 0.33368176 0.14175994
0.14685671 0.31103451 0.19221594
0.28300853 0.09537834 0.49903891
0.04192386 0.17493028 0.44191511
0.06978485 0.03725434 0.60020943
0.40100293 0.20385255 0.74535190
0.15034454 0.28903993 0.59919903
0.37098211 0.43808854 0.84770609
0.49732627 0.43495383 0.68576762
0.30713080 0.15124794 0.91850315
0.04528872 0.08840143 0.87155617
0.10732393 0.49564468 0.06607506
0.09899869 0.73931997 0.08755514
0.42469644 0.00207056 0.35280987
0.53952586 0.87794586 0.20117268
0.26805723 0.87411558 0.20735435
0.28141826 0.66288688 0.42328259
0.04411040 0.55059009 0.39397860
0.13218870 0.54600106 0.57172189
0.34583959 0.68956453 0.78901894
0.07170403 0.79322837 0.49979446
0.30885034 0.95236625 0.79154159
0.38640254 0.84352312 0.63514825
0.13184399 0.81871454 0.69380467
0.29817471 0.61778347 0.98142852
0.05106747 0.63407061 0.90473829
0.66489539 0.98773169 0.05241511
0.87105636 0.26233551 0.31572928
0.57202273 0.22385451 0.02378082
0.82430229 0.51081462 0.25827877
0.89592755 0.34604604 0.12317186
0.65561699 0.31893753 0.20952299
0.79975202 0.10778488 0.49878554
0.52805399 0.17780796 0.44857874
0.57464361 0.02901522 0.60530641
0.88263654 0.21749893 0.75799958
0.66777263 0.26725369 0.61233974
0.03109604 0.44033558 0.72822386
0.76278864 0.46433616 0.74166043
0.79470815 0.13511120 0.92841736
0.54489987 0.04073626 0.87566510
0.59352433 0.47979259 0.06183363
0.93735293 0.75221694 0.29002717
0.65418204 0.72834619 0.07731967
0.86643071 0.99231333 0.34685106
0.00539381 0.94947211 0.17427563
0.79230646 0.64905614 0.41857102
0.52851926 0.59551834 0.40008753
0.68038442 0.53481592 0.56680628
0.86660073 0.71635061 0.77672935
0.83858146 0.96756006 0.78147232
0.87647457 0.85646268 0.61442791
0.64170010 0.81571006 0.70274924
0.79905256 0.59926651 0.95988580
0.54885622 0.62580509 0.90585896
0.70574839 0.39749972 0.42560104
0.57787076 0.79551639 0.50658221
0.36057928 0.41736182 0.47893342
0.43808453 0.10067919 0.18138274
0.93357155 0.38429494 0.89983457
0.92536246 0.84137137 0.95827257
0.90956024 0.40881819 0.56889320
0.59547080 0.30736682 0.85697972
0.43620434 0.85985653 0.02788975
0.11903136 0.95569473 0.35021109
787.77603742
-21125.42624650
-12992.43298442
1740.93076042
28658.45882976
-28252.61117475
-0.00110899
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35396.12952639
3488.06134274
3488.06245174
3488.06171241
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-758.22063180
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