vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 06 12
20:11:16
response tensor, two B(C)3, Si22B2C10N8O30H33 modify from 513/605/606
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
6
8
0.00001000
1
2
400.00000000
0.77000000 0.73000000 1.11000000 0.75000000 0.82000000 0.32000000
Auto
-5
1
F
F
F
1
T
10.16000000 0.00000000 0.00000000
0.00000000 10.16000000 0.00000000
0.00000000 0.00000000 10.16000000
1048.77209600
0.09842520 0.00000000 0.00000000
0.00000000 0.09842520 0.00000000
0.00000000 0.00000000 0.09842520
0.50617228 0.64762792 0.84369286
0.83583797 0.53321786 0.79968929
0.51185978 0.41937649 0.69873121
0.86568041 0.04903905 0.32120978
0.63037505 0.63615690 0.60123505
0.12499263 0.38268419 0.02522191
0.88972519 0.02449839 0.75076826
0.15389418 0.45431564 0.38910214
0.41835921 0.49428105 0.37957287
0.29665599 0.29593254 0.53344429
0.62471163 0.67425057 0.92247698
0.50954426 0.43353093 0.10767229
0.27430106 0.10511474 0.34287218
0.23526849 0.12622198 0.07808200
0.63287839 0.94262078 0.94230729
0.35345024 0.30914763 0.92167328
0.58926631 0.78928212 0.15026894
0.42087797 0.03520494 0.83133892
0.47687347 0.11887242 0.07187772
0.82054972 0.75343338 0.30718595
0.62067152 0.19826736 0.86361756
0.54214448 0.14366578 0.62650992
0.05619906 0.66028067 0.91202213
0.13243854 0.15256091 0.84797807
0.70542608 0.89233733 0.48966564
0.87435204 0.65505816 0.73888345
0.09248897 0.78225536 0.12681160
0.74851193 0.29567396 0.65210659
0.91198743 0.28273286 0.85131913
0.69264424 0.51458995 0.27679673
0.48893797 0.78716250 0.39816011
0.52210405 0.87459577 0.65706475
0.95422489 0.86055060 0.50842276
0.34409660 0.87053057 0.19599827
0.55848776 0.00827124 0.28578016
0.09481440 0.59924711 0.63051757
0.98444465 0.37184267 0.60512632
0.90684870 0.54546308 0.42421979
0.92056730 0.58157645 0.14876347
0.95223453 0.09086822 0.02986388
0.38160000 0.44764944 0.00932780
0.21263668 0.78327261 0.23512891
0.66981769 0.80075661 0.00965879
0.23466042 0.12844675 0.49983701
0.54938230 0.43175988 0.26570506
0.54029527 0.07366186 0.93286324
0.03378180 0.49939157 0.51553678
0.45177059 0.01691046 0.67352262
0.21340216 0.23528103 0.96299636
0.97160848 0.13393798 0.87305941
0.83667925 0.88450135 0.39849980
0.57439598 0.14240284 0.19906949
0.97416630 0.70321747 0.05065493
0.87299393 0.37009968 0.72184431
0.60423876 0.26432004 0.71649752
0.17168624 0.10055454 0.22068716
0.58353620 0.79619170 0.53099956
0.00685696 0.95973291 0.62632026
0.49497404 0.86428692 0.25611102
0.03375676 0.69108876 0.75117699
0.83284480 0.59410130 0.28849996
0.87157966 0.14566254 0.16451791
0.40051120 0.58796510 0.91668339
0.84081871 0.80338022 0.01985547
0.31741433 0.00762153 0.58056599
0.09661589 0.84626627 0.72142709
0.56010707 0.26782646 0.30833709
0.71559814 0.16468839 0.11274479
0.07472759 0.09588216 0.54723441
0.23348724 0.45399764 0.08804888
0.55434089 0.56607592 0.71571150
0.29512241 0.41077960 0.42875165
0.32359229 0.65033290 0.93259479
0.87133821 0.89984817 0.01558450
0.26945577 0.91946259 0.58976357
0.13704767 0.88838552 0.80372155
0.51657060 0.24357340 0.39544988
0.70584168 0.22709597 0.03421380
0.02086689 0.18004435 0.56185690
0.20704528 0.53181276 0.14464649
0.78803196 0.10810082 0.37104904
0.07939597 0.43863446 0.94466292
0.81113968 0.08357940 0.70611378
0.47553926 0.52428056 0.46658142
0.95544772 0.07925699 0.37425909
0.04662021 0.36061417 0.09602318
0.84231187 0.94003044 0.79877576
0.38405487 0.58796237 0.33897187
0.46947896 0.74329124 0.80956265
0.72931766 0.53831571 0.81771715
0.26399716 0.64829098 0.23541249
0.10213674 0.97364028 0.22249127
0.91697236 0.28072216 0.19657861
0.16359619 0.81534200 0.36840666
0.07621679 0.20636761 0.24828571
0.10305545 0.37117703 0.34046832
0.24526062 0.33167634 0.62228523
0.14952512 0.53631012 0.31949712
0.39588590 0.27046044 0.56499330
0.41447497 0.40368991 0.74220703
0.50073221 0.41018259 0.59145948
0.87566082 0.52469651 0.90007038
0.72086434 0.67571060 0.64879898
0.66552863 0.56754326 0.52552276
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
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
0.00000000 0.00000000 0.33333333
0.33333333 0.33333333 0.00000000
0.00000000 0.33333333 0.33333333
0.33333333 0.00000000 0.33333333
-0.33333333 0.33333333 0.00000000
-0.33333333 0.00000000 0.33333333
0.00000000 -0.33333333 0.33333333
0.33333333 0.33333333 0.33333333
-0.33333333 0.33333333 0.33333333
-0.33333333 -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
2 1 2 4 5
2 1 3 4 5
2 3 4 5 6
2 2 4 5 7
2 4 5 7 11
2 4 5 6 11
2 2 2 7 8
2 2 5 7 8
2 5 7 8 11
2 2 7 8 9
2 7 8 9 12
2 7 8 11 12
2 1 2 3 9
2 2 3 8 9
2 3 8 9 12
2 1 3 4 9
2 3 4 6 9
2 3 6 9 12
2 3 5 6 8
2 3 3 6 8
2 3 6 8 10
2 5 6 8 11
2 6 8 11 14
2 6 8 10 14
4 5 5 8 11
2 5 8 11 14
2 5 8 11 12
2 5 11 12 13
2 5 11 13 14
2 3 3 8 12
2 3 5 8 12
2 3 5 12 13
2 3 3 6 12
2 3 6 10 12
2 3 10 12 13
2 2 3 8 10
2 1 2 3 10
2 1 2 4 10
2 2 8 10 14
2 2 7 10 14
2 2 4 7 10
2 2 5 8 14
2 2 2 8 14
2 2 2 7 14
2 2 5 13 14
2 2 9 13 14
2 2 7 9 14
2 1 3 5 13
2 1 2 5 13
2 1 2 9 13
2 1 3 10 13
2 1 4 10 13
2 1 4 9 13
2 4 4 7 11
2 4 4 6 11
2 4 6 10 11
2 4 7 9 11
2 4 9 11 13
2 4 10 11 13
4 7 9 9 12
2 7 9 11 12
2 9 11 12 13
2 7 9 12 14
2 9 12 13 14
2 4 6 7 9
2 6 7 9 12
2 6 7 12 14
2 4 4 6 7
2 4 6 7 10
2 6 7 10 14
2 6 10 11 14
4 6 10 10 14
2 10 11 13 14
2 10 12 13 14
2 6 10 12 14
2 11 12 13 13
2 11 13 13 14
2 12 13 13 14
0.00617284
response tensor, two B(C)3, Si22B2C10N8O
F
normal
400.00000000
644.87300000
0.00001000
38
11
246
-1
-1
386.00000000
0
0
0
0
0.00000000
-5
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 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
6
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
50
50
50
100
100
100
F
1
8
0
2
0.00000000
0.00010000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
0.77000000 0.73000000 1.11000000 0.75000000 0.82000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 16.00000000 28.08500000 14.00100000 10.81100000 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
6.05060825
1.00000000
T
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
T
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
104
6
ion
element
atomtype
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 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
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
B 5
B 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
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
10C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
30O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
22Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
2B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
32H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10.16000000 0.00000000 0.00000000
0.00000000 10.16000000 0.00000000
0.00000000 0.00000000 10.16000000
1048.77209600
0.09842520 0.00000000 0.00000000
0.00000000 0.09842520 0.00000000
0.00000000 0.00000000 0.09842520
0.50617228 0.64762792 0.84369286
0.83583797 0.53321786 0.79968929
0.51185978 0.41937649 0.69873121
0.86568041 0.04903905 0.32120978
0.63037505 0.63615690 0.60123505
0.12499263 0.38268419 0.02522191
0.88972519 0.02449839 0.75076826
0.15389418 0.45431564 0.38910214
0.41835921 0.49428105 0.37957287
0.29665599 0.29593254 0.53344429
0.62471163 0.67425057 0.92247698
0.50954426 0.43353093 0.10767229
0.27430106 0.10511474 0.34287218
0.23526849 0.12622198 0.07808200
0.63287839 0.94262078 0.94230729
0.35345024 0.30914763 0.92167328
0.58926631 0.78928212 0.15026894
0.42087797 0.03520494 0.83133892
0.47687347 0.11887242 0.07187772
0.82054972 0.75343338 0.30718595
0.62067152 0.19826736 0.86361756
0.54214448 0.14366578 0.62650992
0.05619906 0.66028067 0.91202213
0.13243854 0.15256091 0.84797807
0.70542608 0.89233733 0.48966564
0.87435204 0.65505816 0.73888345
0.09248897 0.78225536 0.12681160
0.74851193 0.29567396 0.65210659
0.91198743 0.28273286 0.85131913
0.69264424 0.51458995 0.27679673
0.48893797 0.78716250 0.39816011
0.52210405 0.87459577 0.65706475
0.95422489 0.86055060 0.50842276
0.34409660 0.87053057 0.19599827
0.55848776 0.00827124 0.28578016
0.09481440 0.59924711 0.63051757
0.98444465 0.37184267 0.60512632
0.90684870 0.54546308 0.42421979
0.92056730 0.58157645 0.14876347
0.95223453 0.09086822 0.02986388
0.38160000 0.44764944 0.00932780
0.21263668 0.78327261 0.23512891
0.66981769 0.80075661 0.00965879
0.23466042 0.12844675 0.49983701
0.54938230 0.43175988 0.26570506
0.54029527 0.07366186 0.93286324
0.03378180 0.49939157 0.51553678
0.45177059 0.01691046 0.67352262
0.21340216 0.23528103 0.96299636
0.97160848 0.13393798 0.87305941
0.83667925 0.88450135 0.39849980
0.57439598 0.14240284 0.19906949
0.97416630 0.70321747 0.05065493
0.87299393 0.37009968 0.72184431
0.60423876 0.26432004 0.71649752
0.17168624 0.10055454 0.22068716
0.58353620 0.79619170 0.53099956
0.00685696 0.95973291 0.62632026
0.49497404 0.86428692 0.25611102
0.03375676 0.69108876 0.75117699
0.83284480 0.59410130 0.28849996
0.87157966 0.14566254 0.16451791
0.40051120 0.58796510 0.91668339
0.84081871 0.80338022 0.01985547
0.31741433 0.00762153 0.58056599
0.09661589 0.84626627 0.72142709
0.56010707 0.26782646 0.30833709
0.71559814 0.16468839 0.11274479
0.07472759 0.09588216 0.54723441
0.23348724 0.45399764 0.08804888
0.55434089 0.56607592 0.71571150
0.29512241 0.41077960 0.42875165
0.32359229 0.65033290 0.93259479
0.87133821 0.89984817 0.01558450
0.26945577 0.91946259 0.58976357
0.13704767 0.88838552 0.80372155
0.51657060 0.24357340 0.39544988
0.70584168 0.22709597 0.03421380
0.02086689 0.18004435 0.56185690
0.20704528 0.53181276 0.14464649
0.78803196 0.10810082 0.37104904
0.07939597 0.43863446 0.94466292
0.81113968 0.08357940 0.70611378
0.47553926 0.52428056 0.46658142
0.95544772 0.07925699 0.37425909
0.04662021 0.36061417 0.09602318
0.84231187 0.94003044 0.79877576
0.38405487 0.58796237 0.33897187
0.46947896 0.74329124 0.80956265
0.72931766 0.53831571 0.81771715
0.26399716 0.64829098 0.23541249
0.10213674 0.97364028 0.22249127
0.91697236 0.28072216 0.19657861
0.16359619 0.81534200 0.36840666
0.07621679 0.20636761 0.24828571
0.10305545 0.37117703 0.34046832
0.24526062 0.33167634 0.62228523
0.14952512 0.53631012 0.31949712
0.39588590 0.27046044 0.56499330
0.41447497 0.40368991 0.74220703
0.50073221 0.41018259 0.59145948
0.87566082 0.52469651 0.90007038
0.72086434 0.67571060 0.64879898
0.66552863 0.56754326 0.52552276
508.46055075
-11797.09224726
-7107.95928014
1030.16190141
15215.17882390
-14895.88212374
0.00000000
-366.93952811
19364.06739911
1949.99549591
1949.99549591
1949.99549591
-560.72383318
-560.72383318
-560.72383318
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-756.69407420
-756.69407420
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-760.74386485
-760.74386485
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-760.85408807
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508.46055075
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1101.33783798
50715.18028321
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0.00000000
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19364.06739911
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10.16000000 0.00000000 0.00000000
0.00000000 10.16000000 0.00000000
0.00000000 0.00000000 10.16000000
1048.77209600
0.09842520 0.00000000 0.00000000
0.00000000 0.09842520 0.00000000
0.00000000 0.00000000 0.09842520
0.50617228 0.64762792 0.84369286
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