vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 06 20
22:01:26
structure opt. SiCON + 2*B new from job 1971 (test-3)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
0.73000000 1.11000000 0.75000000 0.77000000 0.82000000 0.32000000
Auto
1
0.20000000
1
F
F
1
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
0.42158656 0.61944224 0.76300361
0.27411894 0.07869650 0.32350511
0.24137078 0.10708787 0.05832313
0.34898525 0.34025963 0.94603415
0.51647329 0.41722569 0.67885843
0.61319411 0.78378099 0.16617255
0.55448232 0.62803931 0.57463146
0.41656859 0.05799409 0.82923885
0.48418516 0.15012831 0.07570180
0.85717345 0.73255574 0.32852592
0.60477898 0.23668856 0.86238358
0.54951814 0.14920900 0.62897637
0.06338195 0.65676039 0.90135170
0.13654648 0.19786362 0.84778373
0.21481788 0.46697165 0.47052385
0.43849724 0.45978069 0.40767887
0.88905063 0.73648719 0.73780026
0.10955740 0.72824388 0.13368345
0.74953602 0.31143575 0.65323701
0.90812211 0.31145712 0.85826128
0.71188750 0.50098381 0.35577820
0.47915825 0.79268365 0.39946375
0.51191068 0.87022897 0.66862867
0.98899095 0.87599513 0.50943950
0.35686942 0.84212352 0.17647829
0.55342605 0.00545260 0.27569078
0.09060622 0.61332334 0.63629720
0.00277912 0.37224034 0.61465251
0.97430319 0.51877691 0.40280021
0.32929582 0.26606762 0.49306026
0.95601725 0.11049810 0.02414246
0.80118344 0.60264422 0.70946879
0.48163709 0.67004123 0.91121468
0.37921764 0.44467844 0.07003484
0.26705494 0.70769408 0.15994313
0.67451359 0.79758526 0.01029499
0.25567997 0.12420494 0.47675532
0.57247535 0.41994472 0.32089521
0.53675394 0.10179868 0.93093712
0.06933263 0.49527096 0.52983118
0.45573468 0.02214989 0.67565757
0.21856864 0.24569876 0.97854687
0.97883671 0.16462314 0.87145518
0.86068212 0.87269493 0.40696998
0.58311159 0.14632481 0.20467651
0.97769076 0.68392078 0.04472375
0.87706749 0.38822572 0.71919234
0.60014080 0.28259884 0.70741438
0.17473645 0.06663879 0.19822472
0.56386393 0.78567713 0.53779001
0.03759631 0.98057766 0.62550072
0.50042687 0.85705057 0.25372643
0.04965097 0.71988937 0.75074712
0.85228966 0.57299018 0.30930160
0.88374119 0.14466783 0.17144443
0.33514320 0.61381427 0.02397369
0.85319765 0.79733598 0.02451282
0.33779914 0.00908007 0.56294041
0.12578155 0.86838459 0.72474572
0.57886973 0.25172836 0.33522673
0.72632738 0.17320109 0.12268116
0.10058400 0.11569718 0.54124692
0.25165615 0.39723367 0.17335465
0.54215860 0.46133988 0.14742408
0.65810647 0.96589115 0.93005139
0.87310535 0.03598142 0.31949213
0.13789546 0.36823617 0.08733753
0.91423690 0.05161604 0.74223246
0.71834001 0.87823113 0.51933254
0.88198003 0.54831146 0.12767178
0.49730150 0.55367997 0.67348532
0.32959847 0.39578070 0.45648117
0.25995404 0.61088041 0.95462842
0.88656995 0.88876907 0.99817511
0.30313282 0.91544965 0.55238746
0.19102632 0.90308149 0.79284252
0.53497389 0.21453853 0.41791761
0.71831727 0.22410124 0.03625667
0.05597329 0.20308722 0.56563885
0.22743006 0.45245483 0.25349577
0.66211210 0.93477588 0.82579140
0.78517804 0.08612064 0.36115695
0.10499562 0.45313062 0.02785444
0.83469535 0.10409866 0.69094136
0.76174022 0.87577953 0.61835966
0.91188639 0.44744177 0.10629715
0.75144361 0.01535523 0.95008758
0.95359197 0.07866382 0.37926927
0.05471538 0.33482708 0.14589398
0.86916939 0.96633417 0.79055050
0.67641104 0.97820301 0.51111707
0.78326785 0.55830372 0.08283352
0.77821082 0.60056590 0.56620944
0.11266997 0.93694738 0.19128473
0.92529123 0.27401178 0.22559935
0.28479360 0.63471186 0.28357816
0.07485186 0.16683385 0.23124582
0.61484858 0.40809525 0.08757042
0.56881505 0.56592114 0.13714848
0.68358903 0.61302372 0.79555047
0.42251527 0.80699243 0.90703210
0.54069624 0.53324108 0.93017897
0.67433733 0.80011046 0.86956972
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
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
structure opt. SiCON + 2*B new from job
F
normal
400.00000000
644.87300000
0.00001000
38
11
248
-1
-1
387.00000000
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 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
0.00100000
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
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
0.73000000 1.11000000 0.75000000 0.77000000 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
4
4
-1
T
F
F
F
F
F
3
-1
F
16.00000000 28.08500000 14.00100000 12.01100000 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
6.10935202
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
103
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
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
C 4
C 4
C 4
C 4
C 4
C 4
C 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
type
atomspertype
element
mass
valence
pseudopotential
31O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
24Si 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
2B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
31H 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
0.42158656 0.61944224 0.76300361
0.27411894 0.07869650 0.32350511
0.24137078 0.10708787 0.05832313
0.34898525 0.34025963 0.94603415
0.51647329 0.41722569 0.67885843
0.61319411 0.78378099 0.16617255
0.55448232 0.62803931 0.57463146
0.41656859 0.05799409 0.82923885
0.48418516 0.15012831 0.07570180
0.85717345 0.73255574 0.32852592
0.60477898 0.23668856 0.86238358
0.54951814 0.14920900 0.62897637
0.06338195 0.65676039 0.90135170
0.13654648 0.19786362 0.84778373
0.21481788 0.46697165 0.47052385
0.43849724 0.45978069 0.40767887
0.88905063 0.73648719 0.73780026
0.10955740 0.72824388 0.13368345
0.74953602 0.31143575 0.65323701
0.90812211 0.31145712 0.85826128
0.71188750 0.50098381 0.35577820
0.47915825 0.79268365 0.39946375
0.51191068 0.87022897 0.66862867
0.98899095 0.87599513 0.50943950
0.35686942 0.84212352 0.17647829
0.55342605 0.00545260 0.27569078
0.09060622 0.61332334 0.63629720
0.00277912 0.37224034 0.61465251
0.97430319 0.51877691 0.40280021
0.32929582 0.26606762 0.49306026
0.95601725 0.11049810 0.02414246
0.80118344 0.60264422 0.70946879
0.48163709 0.67004123 0.91121468
0.37921764 0.44467844 0.07003484
0.26705494 0.70769408 0.15994313
0.67451359 0.79758526 0.01029499
0.25567997 0.12420494 0.47675532
0.57247535 0.41994472 0.32089521
0.53675394 0.10179868 0.93093712
0.06933263 0.49527096 0.52983118
0.45573468 0.02214989 0.67565757
0.21856864 0.24569876 0.97854687
0.97883671 0.16462314 0.87145518
0.86068212 0.87269493 0.40696998
0.58311159 0.14632481 0.20467651
0.97769076 0.68392078 0.04472375
0.87706749 0.38822572 0.71919234
0.60014080 0.28259884 0.70741438
0.17473645 0.06663879 0.19822472
0.56386393 0.78567713 0.53779001
0.03759631 0.98057766 0.62550072
0.50042687 0.85705057 0.25372643
0.04965097 0.71988937 0.75074712
0.85228966 0.57299018 0.30930160
0.88374119 0.14466783 0.17144443
0.33514320 0.61381427 0.02397369
0.85319765 0.79733598 0.02451282
0.33779914 0.00908007 0.56294041
0.12578155 0.86838459 0.72474572
0.57886973 0.25172836 0.33522673
0.72632738 0.17320109 0.12268116
0.10058400 0.11569718 0.54124692
0.25165615 0.39723367 0.17335465
0.54215860 0.46133988 0.14742408
0.65810647 0.96589115 0.93005139
0.87310535 0.03598142 0.31949213
0.13789546 0.36823617 0.08733753
0.91423690 0.05161604 0.74223246
0.71834001 0.87823113 0.51933254
0.88198003 0.54831146 0.12767178
0.49730150 0.55367997 0.67348532
0.32959847 0.39578070 0.45648117
0.25995404 0.61088041 0.95462842
0.88656995 0.88876907 0.99817511
0.30313282 0.91544965 0.55238746
0.19102632 0.90308149 0.79284252
0.53497389 0.21453853 0.41791761
0.71831727 0.22410124 0.03625667
0.05597329 0.20308722 0.56563885
0.22743006 0.45245483 0.25349577
0.66211210 0.93477588 0.82579140
0.78517804 0.08612064 0.36115695
0.10499562 0.45313062 0.02785444
0.83469535 0.10409866 0.69094136
0.76174022 0.87577953 0.61835966
0.91188639 0.44744177 0.10629715
0.75144361 0.01535523 0.95008758
0.95359197 0.07866382 0.37926927
0.05471538 0.33482708 0.14589398
0.86916939 0.96633417 0.79055050
0.67641104 0.97820301 0.51111707
0.78326785 0.55830372 0.08283352
0.77821082 0.60056590 0.56620944
0.11266997 0.93694738 0.19128473
0.92529123 0.27401178 0.22559935
0.28479360 0.63471186 0.28357816
0.07485186 0.16683385 0.23124582
0.61484858 0.40809525 0.08757042
0.56881505 0.56592114 0.13714848
0.68358903 0.61302372 0.79555047
0.42251527 0.80699243 0.90703210
0.54069624 0.53324108 0.93017897
0.67433733 0.80011046 0.86956972
500.90123225
-12268.01673966
-6911.23662251
998.40167379
15410.27573344
-15055.87404509
-0.01720832
-294.44035327
19548.60178333
1928.59545396
1928.61266228
1928.60119007
-546.40473800
-546.35962257
-546.38969952
-739.75315467
-739.69696856
-739.73442597