vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 06 23
19:46:23
optical spectra SiCON + 4*B new from job 656 density=2.006 from job 692
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.73000000 0.82000000 1.11000000 0.75000000 0.77000000 0.32000000
Auto
1
0.20000000
1
F
T
1
10.64300000 0.00000000 0.00000000
0.00000000 10.64300000 0.00000000
0.00000000 0.00000000 10.64300000
1205.56931771
0.09395847 0.00000000 0.00000000
0.00000000 0.09395847 0.00000000
0.00000000 0.00000000 0.09395847
0.57747857 0.65079185 0.73050790
0.23641801 0.06914840 0.34841406
0.28135845 0.18492674 0.11993821
0.35970036 0.33268704 0.94149498
0.57657758 0.43829452 0.63807154
0.57149397 0.79879483 0.12941070
0.57213142 0.64581013 0.51704458
0.46293993 0.05003470 0.79887005
0.53591096 0.15661800 0.03651735
0.84459180 0.69776551 0.36975991
0.61747569 0.23964455 0.82502777
0.55793558 0.16974353 0.60109610
0.02515347 0.64817969 0.90323016
0.14041334 0.17439488 0.91184792
0.20307211 0.46241655 0.47197470
0.42040741 0.43192953 0.39858533
0.85704184 0.65572921 0.73696148
0.09795870 0.73998351 0.11820416
0.77648684 0.29494999 0.64754742
0.93000304 0.28819501 0.85310800
0.70102167 0.47035573 0.34318643
0.45973833 0.80023291 0.36518756
0.53796212 0.89395313 0.60947745
0.93308695 0.87793804 0.53586247
0.31455793 0.80860915 0.16578593
0.47508327 0.00576961 0.22128382
0.07272997 0.59580242 0.63626580
0.01170191 0.36189963 0.62397989
0.95575406 0.49084868 0.41897102
0.29591357 0.26131587 0.49165114
0.92367276 0.09668950 0.02737241
0.72761175 0.52774949 0.87235376
0.20426860 0.87820459 0.98069782
0.82254427 0.53923122 0.78481915
0.20768090 0.80699766 0.08975045
0.57612391 0.57369635 0.62712179
0.30867473 0.38585303 0.45190918
0.60346912 0.62773084 0.88129075
0.40267784 0.45976655 0.02875126
0.67184557 0.80611679 0.00531352
0.23846030 0.11715816 0.49629854
0.55161937 0.40516971 0.30581986
0.57132592 0.10655999 0.89612638
0.06072563 0.47952022 0.53340949
0.48146182 0.03667048 0.64450106
0.23047740 0.26792944 0.99837759
0.98663878 0.14929893 0.89334167
0.85878957 0.84964558 0.40150527
0.56765010 0.12539638 0.18393302
0.96553672 0.68157461 0.04925131
0.89139580 0.36779137 0.72556766
0.62526921 0.29089127 0.67793167
0.18052729 0.14845738 0.23033723
0.56489793 0.80142638 0.48308515
0.01570708 0.95844393 0.64056937
0.45462622 0.85342053 0.21937593
0.01198868 0.68521540 0.74868939
0.84176867 0.54987469 0.32564496
0.88595377 0.08514477 0.18118982
0.45853448 0.56687302 0.92099270
0.83841152 0.78940357 0.03495852
0.34313778 0.02436179 0.56998406
0.07931245 0.83161309 0.72626184
0.54056766 0.24193731 0.29512095
0.72514199 0.09501320 0.20310635
0.09585051 0.08442208 0.56744766
0.25955226 0.48822167 0.09747442
0.53601159 0.46715741 0.14366802
0.67584144 0.96462793 0.91677416
0.94516001 0.94452008 0.27795009
0.15142004 0.41275618 0.05754737
0.92666851 0.04022483 0.76770074
0.69429850 0.89411753 0.41357002
0.88807482 0.54941207 0.14887526
0.87577743 0.87669208 0.01743728
0.31500553 0.93243151 0.56910017
0.12178733 0.85929717 0.80887940
0.48479333 0.20896444 0.36628623
0.72886393 0.11027319 0.29921005
0.04715580 0.16519970 0.58869231
0.24376518 0.55271735 0.16614821
0.69469511 0.93048155 0.82041394
0.02334916 0.98416549 0.33322408
0.09306985 0.45841624 0.98531356
0.84850068 0.09498023 0.72728452
0.68434196 0.98887753 0.45378035
0.93120161 0.45778082 0.12931976
0.76496874 0.00436766 0.95029107
0.99205109 0.87732590 0.21547445
0.09127282 0.39039562 0.13831958
0.88318177 0.96105070 0.81695771
0.67244134 0.90287885 0.31299350
0.79621496 0.54253837 0.10076516
0.09334275 0.06565171 0.16270783
0.93484953 0.20133392 0.24217861
0.12529379 0.26537339 0.28317038
0.61902531 0.42644595 0.09594275
0.55489937 0.56930561 0.14818557
0.27874326 0.92951747 0.96656485
0.40263536 0.57349618 0.84293286
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 SiCON + 4*B new from job
F
normal
400.00000000
644.87300000
0.00001000
38
10
248
-1
-1
392.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-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
54
54
54
108
108
108
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
0.73000000 0.82000000 1.11000000 0.75000000 0.77000000 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
2
4
-1
T
F
F
F
F
F
3
-1
F
16.00000000 10.81100000 28.08500000 14.00100000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 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
7.23341591
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
200
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
100
6
ion
element
atomtype
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
B 2
B 2
B 2
B 2
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
Si 3
N 4
N 4
N 4
N 4
N 4
N 4
N 4
N 4
C 5
C 5
C 5
C 5
C 5
C 5
C 5
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
33O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
22Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
26H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10.64300000 0.00000000 0.00000000
0.00000000 10.64300000 0.00000000
0.00000000 0.00000000 10.64300000
1205.56931771
0.09395847 0.00000000 0.00000000
0.00000000 0.09395847 0.00000000
0.00000000 0.00000000 0.09395847
0.57747857 0.65079185 0.73050790
0.23641801 0.06914840 0.34841406
0.28135845 0.18492674 0.11993821
0.35970036 0.33268704 0.94149498
0.57657758 0.43829452 0.63807154
0.57149397 0.79879483 0.12941070
0.57213142 0.64581013 0.51704458
0.46293993 0.05003470 0.79887005
0.53591096 0.15661800 0.03651735
0.84459180 0.69776551 0.36975991
0.61747569 0.23964455 0.82502777
0.55793558 0.16974353 0.60109610
0.02515347 0.64817969 0.90323016
0.14041334 0.17439488 0.91184792
0.20307211 0.46241655 0.47197470
0.42040741 0.43192953 0.39858533
0.85704184 0.65572921 0.73696148
0.09795870 0.73998351 0.11820416
0.77648684 0.29494999 0.64754742
0.93000304 0.28819501 0.85310800
0.70102167 0.47035573 0.34318643
0.45973833 0.80023291 0.36518756
0.53796212 0.89395313 0.60947745
0.93308695 0.87793804 0.53586247
0.31455793 0.80860915 0.16578593
0.47508327 0.00576961 0.22128382
0.07272997 0.59580242 0.63626580
0.01170191 0.36189963 0.62397989
0.95575406 0.49084868 0.41897102
0.29591357 0.26131587 0.49165114
0.92367276 0.09668950 0.02737241
0.72761175 0.52774949 0.87235376
0.20426860 0.87820459 0.98069782
0.82254427 0.53923122 0.78481915
0.20768090 0.80699766 0.08975045
0.57612391 0.57369635 0.62712179
0.30867473 0.38585303 0.45190918
0.60346912 0.62773084 0.88129075
0.40267784 0.45976655 0.02875126
0.67184557 0.80611679 0.00531352
0.23846030 0.11715816 0.49629854
0.55161937 0.40516971 0.30581986
0.57132592 0.10655999 0.89612638
0.06072563 0.47952022 0.53340949
0.48146182 0.03667048 0.64450106
0.23047740 0.26792944 0.99837759
0.98663878 0.14929893 0.89334167
0.85878957 0.84964558 0.40150527
0.56765010 0.12539638 0.18393302
0.96553672 0.68157461 0.04925131
0.89139580 0.36779137 0.72556766
0.62526921 0.29089127 0.67793167
0.18052729 0.14845738 0.23033723
0.56489793 0.80142638 0.48308515
0.01570708 0.95844393 0.64056937
0.45462622 0.85342053 0.21937593
0.01198868 0.68521540 0.74868939
0.84176867 0.54987469 0.32564496
0.88595377 0.08514477 0.18118982
0.45853448 0.56687302 0.92099270
0.83841152 0.78940357 0.03495852
0.34313778 0.02436179 0.56998406
0.07931245 0.83161309 0.72626184
0.54056766 0.24193731 0.29512095
0.72514199 0.09501320 0.20310635
0.09585051 0.08442208 0.56744766
0.25955226 0.48822167 0.09747442
0.53601159 0.46715741 0.14366802
0.67584144 0.96462793 0.91677416
0.94516001 0.94452008 0.27795009
0.15142004 0.41275618 0.05754737
0.92666851 0.04022483 0.76770074
0.69429850 0.89411753 0.41357002
0.88807482 0.54941207 0.14887526
0.87577743 0.87669208 0.01743728
0.31500553 0.93243151 0.56910017
0.12178733 0.85929717 0.80887940
0.48479333 0.20896444 0.36628623
0.72886393 0.11027319 0.29921005
0.04715580 0.16519970 0.58869231
0.24376518 0.55271735 0.16614821
0.69469511 0.93048155 0.82041394
0.02334916 0.98416549 0.33322408
0.09306985 0.45841624 0.98531356
0.84850068 0.09498023 0.72728452
0.68434196 0.98887753 0.45378035
0.93120161 0.45778082 0.12931976
0.76496874 0.00436766 0.95029107
0.99205109 0.87732590 0.21547445
0.09127282 0.39039562 0.13831958
0.88318177 0.96105070 0.81695771
0.67244134 0.90287885 0.31299350
0.79621496 0.54253837 0.10076516
0.09334275 0.06565171 0.16270783
0.93484953 0.20133392 0.24217861
0.12529379 0.26537339 0.28317038
0.61902531 0.42644595 0.09594275
0.55489937 0.56930561 0.14818557
0.27874326 0.92951747 0.96656485
0.40263536 0.57349618 0.84293286
461.92347299
-10852.74899175
-8457.35624938
1063.13531769
16003.45668182
-15686.08386964
-0.00394295
-665.70976039
20286.94011733
2153.55277573
2153.55671867
2153.55409004
-515.68387874
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-515.68808086
-748.20954129
-748.22116047
-748.21341435
-753.53055717
-753.54215412
-753.53442282
-753.68015951
-753.69175643
-753.68402515