vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2025 03 28
19:47:55
optical spectra Si36C10N11O43H31 from job 1582 MBJLDA
0
Normal
Damped
F
1
2
1
3000
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
660
1.11000000 0.77000000 0.75000000 0.32000000 0.73000000
F
0.40000000
1
0.20000000
1
F
T
F
T
1
MBJ
T
11.39500000 0.00000000 0.00000000
0.00000000 11.39500000 0.00000000
0.00000000 0.00000000 11.39500000
1479.59545487
0.08775779 0.00000000 0.00000000
0.00000000 0.08775779 0.00000000
0.00000000 0.00000000 0.08775779
0.96242839 0.27980311 0.94680215
0.63227485 0.26126946 0.85814708
0.79075516 0.29979728 0.71122429
0.11860129 0.52081165 0.73969435
0.83935569 0.67865544 0.39086257
0.65355671 0.44667418 0.62061655
0.58784376 0.81880677 0.07804985
0.55853179 0.07426324 0.86032377
0.07317865 0.45420417 0.93732345
0.92189177 0.73372358 0.16548640
0.48096100 0.63946654 0.08361466
0.26736750 0.36931302 0.93351950
0.23602749 0.90369018 0.90259195
0.26892891 0.76871925 0.31648812
0.37644558 0.01253011 0.26144158
0.20580083 0.16798638 0.93443002
0.83412423 0.79408413 0.98689431
0.56465709 0.71007280 0.78715126
0.14693841 0.13661054 0.69519371
0.63951822 0.07377297 0.55044947
0.47181047 0.35500443 0.77078672
0.13719032 0.43137485 0.50253383
0.90827464 0.18714043 0.12714314
0.27258816 0.65236310 0.49098646
0.13097766 0.75844988 0.68923987
0.61977762 0.80824050 0.35084688
0.07625856 0.97105960 0.55020662
0.66378265 0.92173614 0.67646750
0.39741172 0.43656510 0.44600030
0.51620199 0.57318525 0.27225339
0.59092689 0.35043117 0.37271441
0.96860175 0.94809193 0.00249208
0.25483135 0.09466265 0.46720167
0.42992032 0.18308687 0.66097837
0.03171312 0.23868597 0.35828673
0.00729376 0.84637054 0.33556431
0.72828114 0.39153847 0.03868704
0.93263095 0.33490558 0.61644419
0.82061616 0.55433098 0.49307547
0.47868341 0.93971529 0.04203617
0.02215965 0.53029333 0.08323469
0.46473853 0.50353482 0.98680818
0.32077900 0.68987607 0.08805671
0.24755822 0.04741721 0.16119274
0.81647124 0.70064219 0.84673137
0.83883206 0.05405175 0.68858217
0.66606609 0.29658326 0.00676590
0.04755982 0.40092172 0.63721245
0.73158726 0.56892138 0.58437193
0.49345232 0.03570129 0.98684474
0.03762560 0.65511947 0.10815276
0.37453985 0.42230453 0.03030967
0.26352171 0.67075341 0.20053441
0.27264661 0.12632376 0.06283387
0.69519310 0.66288654 0.84771358
0.77455846 0.14657560 0.61497877
0.27529494 0.36778019 0.51486075
0.74769889 0.39903716 0.13322649
0.83216553 0.22963946 0.39310006
0.66046224 0.23487052 0.07227806
0.89927309 0.36253092 0.53145609
0.96540552 0.24459608 0.60465824
0.09858640 0.33200682 0.67580741
0.90895663 0.54629354 0.53175830
0.80540287 0.47559478 0.43872764
0.69777694 0.65154056 0.59165528
0.49365394 0.04576339 0.21907458
0.39297141 0.92824161 0.08603705
0.74402221 0.21243439 0.26281038
0.06077384 0.47627235 0.15392589
0.92793474 0.50917245 0.08222113
0.11999232 0.67087382 0.14522815
0.54866588 0.46017427 0.96895577
0.43468783 0.54252705 0.90364094
0.38165674 0.39614958 0.11550435
0.27544913 0.63952392 0.01856130
0.31165418 0.78217467 0.06153539
0.27474003 0.58627567 0.22817263
0.17652443 0.08446539 0.21486013
0.21388024 0.96219599 0.13090603
0.36167056 0.13140553 0.04628163
0.87768981 0.62632362 0.84680930
0.83727126 0.75525491 0.77014886
0.68756223 0.59079274 0.90159325
0.81893180 0.07244783 0.78103842
0.93346046 0.06683483 0.67389820
0.83005239 0.16152801 0.54316658
0.29134977 0.38279575 0.60339881
0.06054819 0.16941255 0.93969624
0.01730302 0.22832731 0.21615479
0.24240637 0.73622714 0.60254043
0.38358608 0.56630556 0.52483261
0.20849922 0.06295300 0.81622269
0.61832088 0.78766214 0.66845596
0.74576890 0.78610707 0.41443168
0.63003389 0.84596735 0.21454632
0.99164913 0.95796869 0.42979298
0.04695760 0.86125826 0.63641281
0.64061414 0.96614635 0.81130544
0.65366603 0.01957814 0.41264816
0.55963730 0.41839614 0.50376027
0.54361001 0.46982786 0.71468610
0.54579469 0.68596594 0.36108819
0.61620358 0.46683835 0.28584805
0.69695888 0.26057630 0.37643251
0.45174766 0.31598752 0.36530085
0.10270450 0.92685397 0.97488514
0.93148735 0.04386245 0.09806232
0.36519815 0.09083229 0.38246711
0.29535635 0.14137281 0.60287982
0.52970256 0.16449866 0.55858862
0.45027465 0.08055962 0.76060364
0.14220139 0.16434811 0.41282950
0.90927054 0.19099865 0.41456778
0.97087010 0.73104909 0.41621146
0.14553086 0.84336093 0.30172213
0.39179393 0.51335505 0.31820749
0.15285591 0.56908685 0.46692823
0.04364182 0.64672826 0.71097514
0.87351648 0.26263282 0.83326925
0.83218880 0.64912700 0.24794980
0.70556832 0.85529227 0.00550952
0.76112495 0.46874042 0.96802631
0.21277517 0.96090934 0.49706569
0.06100952 0.37502850 0.39320914
0.56171774 0.92333626 0.42510031
0.18889579 0.80330631 0.81067798
0.37080670 0.86948241 0.29068106
0.33820216 0.39644766 0.80662555
0.80976412 0.93746993 0.65963066
0.77838627 0.18444761 0.18449243
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
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
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 Si36C10N11O43H31 from jo
F
normal
400.00000000
644.87300000
0.00001000
53
10
672
-1
-1
528.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
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
T
F
3000
-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
56
56
56
112
112
112
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 0.77000000 0.75000000 0.32000000 0.73000000
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
24
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 12.01100000 14.00100000 1.00000000 16.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 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
2
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
6.77677308
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
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-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
131
5
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
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
type
atomspertype
element
mass
valence
pseudopotential
36Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
10C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
31H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
43O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
11.39500000 0.00000000 0.00000000
0.00000000 11.39500000 0.00000000
0.00000000 0.00000000 11.39500000
1479.59545487
0.08775779 0.00000000 0.00000000
0.00000000 0.08775779 0.00000000
0.00000000 0.00000000 0.08775779
0.96242839 0.27980311 0.94680215
0.63227485 0.26126946 0.85814708
0.79075516 0.29979728 0.71122429
0.11860129 0.52081165 0.73969435
0.83935569 0.67865544 0.39086257
0.65355671 0.44667418 0.62061655
0.58784376 0.81880677 0.07804985
0.55853179 0.07426324 0.86032377
0.07317865 0.45420417 0.93732345
0.92189177 0.73372358 0.16548640
0.48096100 0.63946654 0.08361466
0.26736750 0.36931302 0.93351950
0.23602749 0.90369018 0.90259195
0.26892891 0.76871925 0.31648812
0.37644558 0.01253011 0.26144158
0.20580083 0.16798638 0.93443002
0.83412423 0.79408413 0.98689431
0.56465709 0.71007280 0.78715126
0.14693841 0.13661054 0.69519371
0.63951822 0.07377297 0.55044947
0.47181047 0.35500443 0.77078672
0.13719032 0.43137485 0.50253383
0.90827464 0.18714043 0.12714314
0.27258816 0.65236310 0.49098646
0.13097766 0.75844988 0.68923987
0.61977762 0.80824050 0.35084688
0.07625856 0.97105960 0.55020662
0.66378265 0.92173614 0.67646750
0.39741172 0.43656510 0.44600030
0.51620199 0.57318525 0.27225339
0.59092689 0.35043117 0.37271441
0.96860175 0.94809193 0.00249208
0.25483135 0.09466265 0.46720167
0.42992032 0.18308687 0.66097837
0.03171312 0.23868597 0.35828673
0.00729376 0.84637054 0.33556431
0.72828114 0.39153847 0.03868704
0.93263095 0.33490558 0.61644419
0.82061616 0.55433098 0.49307547
0.47868341 0.93971529 0.04203617
0.02215965 0.53029333 0.08323469
0.46473853 0.50353482 0.98680818
0.32077900 0.68987607 0.08805671
0.24755822 0.04741721 0.16119274
0.81647124 0.70064219 0.84673137
0.83883206 0.05405175 0.68858217
0.66606609 0.29658326 0.00676590
0.04755982 0.40092172 0.63721245
0.73158726 0.56892138 0.58437193
0.49345232 0.03570129 0.98684474
0.03762560 0.65511947 0.10815276
0.37453985 0.42230453 0.03030967
0.26352171 0.67075341 0.20053441
0.27264661 0.12632376 0.06283387
0.69519310 0.66288654 0.84771358
0.77455846 0.14657560 0.61497877
0.27529494 0.36778019 0.51486075
0.74769889 0.39903716 0.13322649
0.83216553 0.22963946 0.39310006
0.66046224 0.23487052 0.07227806
0.89927309 0.36253092 0.53145609
0.96540552 0.24459608 0.60465824
0.09858640 0.33200682 0.67580741
0.90895663 0.54629354 0.53175830
0.80540287 0.47559478 0.43872764
0.69777694 0.65154056 0.59165528
0.49365394 0.04576339 0.21907458
0.39297141 0.92824161 0.08603705
0.74402221 0.21243439 0.26281038
0.06077384 0.47627235 0.15392589
0.92793474 0.50917245 0.08222113
0.11999232 0.67087382 0.14522815
0.54866588 0.46017427 0.96895577
0.43468783 0.54252705 0.90364094
0.38165674 0.39614958 0.11550435
0.27544913 0.63952392 0.01856130
0.31165418 0.78217467 0.06153539
0.27474003 0.58627567 0.22817263
0.17652443 0.08446539 0.21486013
0.21388024 0.96219599 0.13090603
0.36167056 0.13140553 0.04628163
0.87768981 0.62632362 0.84680930
0.83727126 0.75525491 0.77014886
0.68756223 0.59079274 0.90159325
0.81893180 0.07244783 0.78103842
0.93346046 0.06683483 0.67389820
0.83005239 0.16152801 0.54316658
0.29134977 0.38279575 0.60339881
0.06054819 0.16941255 0.93969624
0.01730302 0.22832731 0.21615479
0.24240637 0.73622714 0.60254043
0.38358608 0.56630556 0.52483261
0.20849922 0.06295300 0.81622269
0.61832088 0.78766214 0.66845596
0.74576890 0.78610707 0.41443168
0.63003389 0.84596735 0.21454632
0.99164913 0.95796869 0.42979298
0.04695760 0.86125826 0.63641281
0.64061414 0.96614635 0.81130544
0.65366603 0.01957814 0.41264816
0.55963730 0.41839614 0.50376027
0.54361001 0.46982786 0.71468610
0.54579469 0.68596594 0.36108819
0.61620358 0.46683835 0.28584805
0.69695888 0.26057630 0.37643251
0.45174766 0.31598752 0.36530085
0.10270450 0.92685397 0.97488514
0.93148735 0.04386245 0.09806232
0.36519815 0.09083229 0.38246711
0.29535635 0.14137281 0.60287982
0.52970256 0.16449866 0.55858862
0.45027465 0.08055962 0.76060364
0.14220139 0.16434811 0.41282950
0.90927054 0.19099865 0.41456778
0.97087010 0.73104909 0.41621146
0.14553086 0.84336093 0.30172213
0.39179393 0.51335505 0.31820749
0.15285591 0.56908685 0.46692823
0.04364182 0.64672826 0.71097514
0.87351648 0.26263282 0.83326925
0.83218880 0.64912700 0.24794980
0.70556832 0.85529227 0.00550952
0.76112495 0.46874042 0.96802631
0.21277517 0.96090934 0.49706569
0.06100952 0.37502850 0.39320914
0.56171774 0.92333626 0.42510031
0.18889579 0.80330631 0.81067798
0.37080670 0.86948241 0.29068106
0.33820216 0.39644766 0.80662555
0.80976412 0.93746993 0.65963066
0.77838627 0.18444761 0.18449243
1.00000000
648.31061831
-16003.02513918
-10560.70218623
-624.00169911
21512.24611404
-18763.80766689
-0.01556190
14646.82649749
27065.01917163
17920.85014815
17920.86571005
17920.85533545
14266.34318866
14266.32454327
14266.33697353