vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 06 19
12:50:23
structure opt. SiCON + 2*B new from job 1971
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
0.46171013 0.66087020 0.86662990
0.27215972 0.08597410 0.31973314
0.23652751 0.09033813 0.05234384
0.35351307 0.31021067 0.93415444
0.51945376 0.41959506 0.69109362
0.61220739 0.79028611 0.16928571
0.53655640 0.63036944 0.58727891
0.41468933 0.05598416 0.82906357
0.48023344 0.13979630 0.07885966
0.85173846 0.73222461 0.32368076
0.60831157 0.23169419 0.86497528
0.54536577 0.15346817 0.62950822
0.05860549 0.66038130 0.90287477
0.13397635 0.17357486 0.83808417
0.21153080 0.47572214 0.46263388
0.43367118 0.46267519 0.39352849
0.88071866 0.72946194 0.73720933
0.10602190 0.72466223 0.13839886
0.74936459 0.30882632 0.65234759
0.91372225 0.30544024 0.85174602
0.70256224 0.50476083 0.34482243
0.47617550 0.78668823 0.40095807
0.50888825 0.87485244 0.66608620
0.98350504 0.87122632 0.50772318
0.35053274 0.84298038 0.18542177
0.54945402 0.00452522 0.28568130
0.08530259 0.61069286 0.63740350
0.00608957 0.36728383 0.60697486
0.96616227 0.51972464 0.40245073
0.32181168 0.27338687 0.48881074
0.94976306 0.10221351 0.01877986
0.80218470 0.59221420 0.70057558
0.60718854 0.69205250 0.93909928
0.37645013 0.43224504 0.04673503
0.27492071 0.68505662 0.14266665
0.68135748 0.80942611 0.02262998
0.25198352 0.12935127 0.47354447
0.56569541 0.42085051 0.30520879
0.53347504 0.09957138 0.93231553
0.06656577 0.49620245 0.52547628
0.45212492 0.02604735 0.67394021
0.21892410 0.22582348 0.96572549
0.97486438 0.15443297 0.86562858
0.85584760 0.87041112 0.40477594
0.57940596 0.14155314 0.20758452
0.97773507 0.68367827 0.04832904
0.88190860 0.38181525 0.71300333
0.60111259 0.28208003 0.71121571
0.17274611 0.06482765 0.19625397
0.55896534 0.78381577 0.53963280
0.03282147 0.97782484 0.62091121
0.49535023 0.85675822 0.25727870
0.04259721 0.71826587 0.75122579
0.84633061 0.57270164 0.30463395
0.88078974 0.13936013 0.16766250
0.35415760 0.58067718 0.97033917
0.85398401 0.79979003 0.02922239
0.33541799 0.01500270 0.56003835
0.11945895 0.86637248 0.72258251
0.57545584 0.25411827 0.33126203
0.72200938 0.16278734 0.12234523
0.09611766 0.11262024 0.53568127
0.24471372 0.39584523 0.14914665
0.54023506 0.44906445 0.12658259
0.65507576 0.96397705 0.92854984
0.87245170 0.03380287 0.31816615
0.13496885 0.35651701 0.06233692
0.90599372 0.04621125 0.73524560
0.71452122 0.87429587 0.51845125
0.88329782 0.54534967 0.12554734
0.51657171 0.55763584 0.70074026
0.32483201 0.40235681 0.44668099
0.25879223 0.61002381 0.95490315
0.89029018 0.89108903 0.00593897
0.29792736 0.92219294 0.55110151
0.17608341 0.90430706 0.79659686
0.53229089 0.22173574 0.41628270
0.71306408 0.21557625 0.03711215
0.04919287 0.19927194 0.55848069
0.21865753 0.46408363 0.21801872
0.65112388 0.92413421 0.82758193
0.78792445 0.08794509 0.36203804
0.10061928 0.43519887 0.99551259
0.82773211 0.10007491 0.68371874
0.75885040 0.87298030 0.61697378
0.92421149 0.44727338 0.11064052
0.74870222 0.01607999 0.93644897
0.95631447 0.07331906 0.37525837
0.05117016 0.32380886 0.12062632
0.86041665 0.95938185 0.78015738
0.67157904 0.97383184 0.50979177
0.78744269 0.54462633 0.07441872
0.77065015 0.59546565 0.55881529
0.10681334 0.93642944 0.19917752
0.92258332 0.27111313 0.21568723
0.17851319 0.79846355 0.36592063
0.07234254 0.16653192 0.22171915
0.61472480 0.38976425 0.07509343
0.56713709 0.55201367 0.10744481
0.68095675 0.58308158 0.78050408
0.51819908 0.77791830 0.00631497
0.63888574 0.69696005 0.07614385
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
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
246
-1
-1
386.00000000
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
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
3
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
6.16924762
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
102
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
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
30H 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
0.46171013 0.66087020 0.86662990
0.27215972 0.08597410 0.31973314
0.23652751 0.09033813 0.05234384
0.35351307 0.31021067 0.93415444
0.51945376 0.41959506 0.69109362
0.61220739 0.79028611 0.16928571
0.53655640 0.63036944 0.58727891
0.41468933 0.05598416 0.82906357
0.48023344 0.13979630 0.07885966
0.85173846 0.73222461 0.32368076
0.60831157 0.23169419 0.86497528
0.54536577 0.15346817 0.62950822
0.05860549 0.66038130 0.90287477
0.13397635 0.17357486 0.83808417
0.21153080 0.47572214 0.46263388
0.43367118 0.46267519 0.39352849
0.88071866 0.72946194 0.73720933
0.10602190 0.72466223 0.13839886
0.74936459 0.30882632 0.65234759
0.91372225 0.30544024 0.85174602
0.70256224 0.50476083 0.34482243
0.47617550 0.78668823 0.40095807
0.50888825 0.87485244 0.66608620
0.98350504 0.87122632 0.50772318
0.35053274 0.84298038 0.18542177
0.54945402 0.00452522 0.28568130
0.08530259 0.61069286 0.63740350
0.00608957 0.36728383 0.60697486
0.96616227 0.51972464 0.40245073
0.32181168 0.27338687 0.48881074
0.94976306 0.10221351 0.01877986
0.80218470 0.59221420 0.70057558
0.60718854 0.69205250 0.93909928
0.37645013 0.43224504 0.04673503
0.27492071 0.68505662 0.14266665
0.68135748 0.80942611 0.02262998
0.25198352 0.12935127 0.47354447
0.56569541 0.42085051 0.30520879
0.53347504 0.09957138 0.93231553
0.06656577 0.49620245 0.52547628
0.45212492 0.02604735 0.67394021
0.21892410 0.22582348 0.96572549
0.97486438 0.15443297 0.86562858
0.85584760 0.87041112 0.40477594
0.57940596 0.14155314 0.20758452
0.97773507 0.68367827 0.04832904
0.88190860 0.38181525 0.71300333
0.60111259 0.28208003 0.71121571
0.17274611 0.06482765 0.19625397
0.55896534 0.78381577 0.53963280
0.03282147 0.97782484 0.62091121
0.49535023 0.85675822 0.25727870
0.04259721 0.71826587 0.75122579
0.84633061 0.57270164 0.30463395
0.88078974 0.13936013 0.16766250
0.35415760 0.58067718 0.97033917
0.85398401 0.79979003 0.02922239
0.33541799 0.01500270 0.56003835
0.11945895 0.86637248 0.72258251
0.57545584 0.25411827 0.33126203
0.72200938 0.16278734 0.12234523
0.09611766 0.11262024 0.53568127
0.24471372 0.39584523 0.14914665
0.54023506 0.44906445 0.12658259
0.65507576 0.96397705 0.92854984
0.87245170 0.03380287 0.31816615
0.13496885 0.35651701 0.06233692
0.90599372 0.04621125 0.73524560
0.71452122 0.87429587 0.51845125
0.88329782 0.54534967 0.12554734
0.51657171 0.55763584 0.70074026
0.32483201 0.40235681 0.44668099
0.25879223 0.61002381 0.95490315
0.89029018 0.89108903 0.00593897
0.29792736 0.92219294 0.55110151
0.17608341 0.90430706 0.79659686
0.53229089 0.22173574 0.41628270
0.71306408 0.21557625 0.03711215
0.04919287 0.19927194 0.55848069
0.21865753 0.46408363 0.21801872
0.65112388 0.92413421 0.82758193
0.78792445 0.08794509 0.36203804
0.10061928 0.43519887 0.99551259
0.82773211 0.10007491 0.68371874
0.75885040 0.87298030 0.61697378
0.92421149 0.44727338 0.11064052
0.74870222 0.01607999 0.93644897
0.95631447 0.07331906 0.37525837
0.05117016 0.32380886 0.12062632
0.86041665 0.95938185 0.78015738
0.67157904 0.97383184 0.50979177
0.78744269 0.54462633 0.07441872
0.77065015 0.59546565 0.55881529
0.10681334 0.93642944 0.19917752
0.92258332 0.27111313 0.21568723
0.17851319 0.79846355 0.36592063
0.07234254 0.16653192 0.22171915
0.61472480 0.38976425 0.07509343
0.56713709 0.55201367 0.10744481
0.68095675 0.58308158 0.78050408
0.51819908 0.77791830 0.00631497
0.63888574 0.69696005 0.07614385
498.71028370
-12172.65357681
-6972.56239363
995.85102080
15408.14170601
-15053.73113987
0.01993038
-283.15775571
19536.12315066
1956.74122551
1956.72129514
1956.73458206
-521.20509236
-521.22419331
-521.21145934