vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 03 08
20:45:08
(Si16O32H5)2 job_2431 optical spectra
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
100
3
1
400.00000000
1.11000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
T
1
9.73971109 0.18435286 0.19797725
0.00000000 9.88288212 0.34364839
0.00000000 0.00000000 13.98324381
1345.97694139
0.10267245 0.00000000 0.00000000
-0.00191523 0.10118506 0.00000000
-0.00140659 -0.00248670 0.07151416
0.12208643 0.19539557 0.02604227
0.39061411 0.09047321 0.40535014
0.09427962 0.44313899 0.16575058
0.34214498 0.37206459 0.29269726
0.13097863 0.10944050 0.49992874
0.36446515 0.10895363 0.89965666
0.15291844 0.36727468 0.60933144
0.36059147 0.37327309 0.77633149
0.13720084 0.66415297 0.00106630
0.38737351 0.65124599 0.35118571
0.05944254 0.92205344 0.11769756
0.31219544 0.00181549 0.20839722
0.14532044 0.63028860 0.49101411
0.38954323 0.62810385 0.87626947
0.07777075 0.87506153 0.62980778
0.33828079 0.98175006 0.72377634
0.63237413 0.12796816 0.99199487
0.88959845 0.10834352 0.36926628
0.55287818 0.36970649 0.11897992
0.84762166 0.29848680 0.17922519
0.64595517 0.18213419 0.51827438
0.90467033 0.18398341 0.87348677
0.59744824 0.44752798 0.62421380
0.87499167 0.43135974 0.74843285
0.60623377 0.63640297 0.02419476
0.86775733 0.59542233 0.39693326
0.60748937 0.90498952 0.13722476
0.83130419 0.85079174 0.27443121
0.61417813 0.69535541 0.49164251
0.86703144 0.61858162 0.91509739
0.64931339 0.94486799 0.67738161
0.89090294 0.90455353 0.80588589
0.04964602 0.08160438 0.09077199
0.33517898 0.23401898 0.35953225
0.13730874 0.32252668 0.09516858
0.38259806 0.48189468 0.37222908
0.44028749 0.34441425 0.20029817
0.19948451 0.43606506 0.25306373
0.27973263 0.02579844 0.48944026
0.04887370 0.12052227 0.40145029
0.04369877 0.02107107 0.57881545
0.39656230 0.23391412 0.83006169
0.20593253 0.23244628 0.55491945
0.35007172 0.46913341 0.86748211
0.48552432 0.41012175 0.70812113
0.21891940 0.35606957 0.71267106
0.27915566 0.14996930 0.99481145
0.02092307 0.26192949 0.93244162
0.11611543 0.58554553 0.10535518
0.37023504 0.72216426 0.24512645
0.07099678 0.81758836 0.03227968
0.40015751 0.98575828 0.31134691
0.44586111 0.94821951 0.14789047
0.17757068 0.91863125 0.20245724
0.25946263 0.70304874 0.41554111
0.02229091 0.56798874 0.43381993
0.19571962 0.51332261 0.56578918
0.36828964 0.70056015 0.77756917
0.08604158 0.75526382 0.55785889
0.30022066 0.99291081 0.83950596
0.49070657 0.92129546 0.69949262
0.21391669 0.88464693 0.69167834
0.29137223 0.69085246 0.96285136
0.03912825 0.60828890 0.92369252
0.68310275 0.02830186 0.07466654
0.86901972 0.19018954 0.26485601
0.55459640 0.26431830 0.03709292
0.80563366 0.43958423 0.39099934
0.94326695 0.42003532 0.20933856
0.69115320 0.35585451 0.18692266
0.78999564 0.16973292 0.44897929
0.53419882 0.10802852 0.44586594
0.64669698 0.08695506 0.61850297
0.88196272 0.26715539 0.77258400
0.62007862 0.33314875 0.54238388
0.80988030 0.50527950 0.84546855
0.98227431 0.36023148 0.60138385
0.75040945 0.47406606 0.66502337
0.75092821 0.18015874 0.92668254
0.51543121 0.04314424 0.93619173
0.50973271 0.51638461 0.07410254
0.87059250 0.68920947 0.29831969
0.61026117 0.77501041 0.07463999
0.87015588 0.94504802 0.36675671
0.90733829 0.89916422 0.18025909
0.67210448 0.87330916 0.23914081
0.77878065 0.67539498 0.47408499
0.54130439 0.66558435 0.39259375
0.54861883 0.59710078 0.58019320
0.85519766 0.77423373 0.87314716
0.58296278 0.85648058 0.51195719
0.95598161 0.02380779 0.86196833
0.95501497 0.84702969 0.70668681
0.73582248 0.98049152 0.77142565
0.76711774 0.58672120 0.01343301
0.53851223 0.66671065 0.91811730
0.72702856 0.81690182 0.65323288
0.56669350 0.89154683 0.43965406
0.86863023 0.24468111 0.08683914
0.72366242 0.45042265 0.33817820
0.32967607 0.10332664 0.67862529
0.30903320 0.72977904 0.71807694
0.34773038 0.69046318 0.18720513
0.27588205 0.14865875 0.19237777
0.99848156 0.50001396 0.72707717
0.93067985 0.36438620 0.54593078
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
103
104
105
106
2 2 1
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
-0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
0.25000000
0.25000000
0.25000000
0.25000000
(Si16O32H5)2 job_2431 optical spectra
F
normal
400.00000000
605.39200000
0.00001000
38
11
316
-1
-1
522.00000000
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 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
0.00100000
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
48
70
96
96
140
F
100
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
100
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.32000000
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 1.00000000
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
7.61873740
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
60
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
106
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
O 2
O 2
O 2
O 2
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
64O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
10H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
9.73971109 0.18435286 0.19797725
0.00000000 9.88288212 0.34364839
0.00000000 0.00000000 13.98324381
1345.97694139
0.10267245 0.00000000 0.00000000
-0.00191523 0.10118506 0.00000000
-0.00140659 -0.00248670 0.07151416
0.12208643 0.19539557 0.02604227
0.39061411 0.09047321 0.40535014
0.09427962 0.44313899 0.16575058
0.34214498 0.37206459 0.29269726
0.13097863 0.10944050 0.49992874
0.36446515 0.10895363 0.89965666
0.15291844 0.36727468 0.60933144
0.36059147 0.37327309 0.77633149
0.13720084 0.66415297 0.00106630
0.38737351 0.65124599 0.35118571
0.05944254 0.92205344 0.11769756
0.31219544 0.00181549 0.20839722
0.14532044 0.63028860 0.49101411
0.38954323 0.62810385 0.87626947
0.07777075 0.87506153 0.62980778
0.33828079 0.98175006 0.72377634
0.63237413 0.12796816 0.99199487
0.88959845 0.10834352 0.36926628
0.55287818 0.36970649 0.11897992
0.84762166 0.29848680 0.17922519
0.64595517 0.18213419 0.51827438
0.90467033 0.18398341 0.87348677
0.59744824 0.44752798 0.62421380
0.87499167 0.43135974 0.74843285
0.60623377 0.63640297 0.02419476
0.86775733 0.59542233 0.39693326
0.60748937 0.90498952 0.13722476
0.83130419 0.85079174 0.27443121
0.61417813 0.69535541 0.49164251
0.86703144 0.61858162 0.91509739
0.64931339 0.94486799 0.67738161
0.89090294 0.90455353 0.80588589
0.04964602 0.08160438 0.09077199
0.33517898 0.23401898 0.35953225
0.13730874 0.32252668 0.09516858
0.38259806 0.48189468 0.37222908
0.44028749 0.34441425 0.20029817
0.19948451 0.43606506 0.25306373
0.27973263 0.02579844 0.48944026
0.04887370 0.12052227 0.40145029
0.04369877 0.02107107 0.57881545
0.39656230 0.23391412 0.83006169
0.20593253 0.23244628 0.55491945
0.35007172 0.46913341 0.86748211
0.48552432 0.41012175 0.70812113
0.21891940 0.35606957 0.71267106
0.27915566 0.14996930 0.99481145
0.02092307 0.26192949 0.93244162
0.11611543 0.58554553 0.10535518
0.37023504 0.72216426 0.24512645
0.07099678 0.81758836 0.03227968
0.40015751 0.98575828 0.31134691
0.44586111 0.94821951 0.14789047
0.17757068 0.91863125 0.20245724
0.25946263 0.70304874 0.41554111
0.02229091 0.56798874 0.43381993
0.19571962 0.51332261 0.56578918
0.36828964 0.70056015 0.77756917
0.08604158 0.75526382 0.55785889
0.30022066 0.99291081 0.83950596
0.49070657 0.92129546 0.69949262
0.21391669 0.88464693 0.69167834
0.29137223 0.69085246 0.96285136
0.03912825 0.60828890 0.92369252
0.68310275 0.02830186 0.07466654
0.86901972 0.19018954 0.26485601
0.55459640 0.26431830 0.03709292
0.80563366 0.43958423 0.39099934
0.94326695 0.42003532 0.20933856
0.69115320 0.35585451 0.18692266
0.78999564 0.16973292 0.44897929
0.53419882 0.10802852 0.44586594
0.64669698 0.08695506 0.61850297
0.88196272 0.26715539 0.77258400
0.62007862 0.33314875 0.54238388
0.80988030 0.50527950 0.84546855
0.98227431 0.36023148 0.60138385
0.75040945 0.47406606 0.66502337
0.75092821 0.18015874 0.92668254
0.51543121 0.04314424 0.93619173
0.50973271 0.51638461 0.07410254
0.87059250 0.68920947 0.29831969
0.61026117 0.77501041 0.07463999
0.87015588 0.94504802 0.36675671
0.90733829 0.89916422 0.18025909
0.67210448 0.87330916 0.23914081
0.77878065 0.67539498 0.47408499
0.54130439 0.66558435 0.39259375
0.54861883 0.59710078 0.58019320
0.85519766 0.77423373 0.87314716
0.58296278 0.85648058 0.51195719
0.95598161 0.02380779 0.86196833
0.95501497 0.84702969 0.70668681
0.73582248 0.98049152 0.77142565
0.76711774 0.58672120 0.01343301
0.53851223 0.66671065 0.91811730
0.72702856 0.81690182 0.65323288
0.56669350 0.89154683 0.43965406
0.86863023 0.24468111 0.08683914
0.72366242 0.45042265 0.33817820
0.32967607 0.10332664 0.67862529
0.30903320 0.72977904 0.71807694
0.34773038 0.69046318 0.18720513
0.27588205 0.14865875 0.19237777
0.99848156 0.50001396 0.72707717
0.93067985 0.36438620 0.54593078
688.71346237
-18681.47242259
-11218.78804436
1529.66917287
25020.46838302
-24572.68706508
0.01281059
-650.87969327
31087.73475223
3202.77135578
3202.75854519
3202.76708558
-586.16807268
-586.18935290
-586.17516609
-872.51496331
-872.52869704
-872.51954122
-877.97881778
-877.99256884
-877.98340147
-878.11891462
-878.13266572
-878.12349832
-777.96740843
-778.03676407
-777.99052697
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-777.48178743
-777.44161829
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-777.21903115
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688.71346237
-18681.47242259
-12654.47256245
1625.72377118
80590.73955577
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0.03896971
-3269.92457464
31087.73475223
-777.21437146
-777.25334117
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9.73971109 0.18435286 0.19797725
0.00000000 9.88288212 0.34364839
0.00000000 0.00000000 13.98324381
1345.97694139
0.10267245 0.00000000 0.00000000
-0.00191523 0.10118506 0.00000000
-0.00140659 -0.00248670 0.07151416
0.12208643 0.19539557 0.02604227
0.39061411 0.09047321 0.40535014
0.09427962 0.44313899 0.16575058
0.34214498 0.37206459 0.29269726
0.13097863 0.10944050 0.49992874
0.36446515 0.10895363 0.89965666
0.15291844 0.36727468 0.60933144
0.36059147 0.37327309 0.77633149
0.13720084 0.66415297 0.00106630
0.38737351 0.65124599 0.35118571
0.05944254 0.92205344 0.11769756
0.31219544 0.00181549 0.20839722
0.14532044 0.63028860 0.49101411
0.38954323 0.62810385 0.87626947
0.07777075 0.87506153 0.62980778
0.33828079 0.98175006 0.72377634
0.63237413 0.12796816 0.99199487
0.88959845 0.10834352 0.36926628
0.55287818 0.36970649 0.11897992
0.84762166 0.29848680 0.17922519
0.64595517 0.18213419 0.51827438
0.90467033 0.18398341 0.87348677
0.59744824 0.44752798 0.62421380
0.87499167 0.43135974 0.74843285
0.60623377 0.63640297 0.02419476
0.86775733 0.59542233 0.39693326
0.60748937 0.90498952 0.13722476
0.83130419 0.85079174 0.27443121
0.61417813 0.69535541 0.49164251
0.86703144 0.61858162 0.91509739
0.64931339 0.94486799 0.67738161
0.89090294 0.90455353 0.80588589
0.04964602 0.08160438 0.09077199
0.33517898 0.23401898 0.35953225
0.13730874 0.32252668 0.09516858
0.38259806 0.48189468 0.37222908
0.44028749 0.34441425 0.20029817
0.19948451 0.43606506 0.25306373
0.27973263 0.02579844 0.48944026
0.04887370 0.12052227 0.40145029
0.04369877 0.02107107 0.57881545
0.39656230 0.23391412 0.83006169
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