vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 04 13
21:30:39
structure opt. SiCONB type 3 (SiO)2B(NC-Si) from job 1732
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.73000000 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
0.50998780 0.64556079 0.83709677
0.78770282 0.53288064 0.81949437
0.36765463 0.46034649 0.02258048
0.21018927 0.81171800 0.26696449
0.68315500 0.82909637 0.02447137
0.61754398 0.53861547 0.66948460
0.21652428 0.11315191 0.50098924
0.51719817 0.44555398 0.25547201
0.53939654 0.10983644 0.92694470
0.01569055 0.48898659 0.54062094
0.43591097 0.00614824 0.67975655
0.21663910 0.24508771 0.96999280
0.99394694 0.11102484 0.88032859
0.84540672 0.87946215 0.41530407
0.60271893 0.16226158 0.20751121
0.97870928 0.70021351 0.07355925
0.86810083 0.33974315 0.72279006
0.60158357 0.25429003 0.68539523
0.15195455 0.20521202 0.24229733
0.57771199 0.80403559 0.53258488
0.02521522 0.93463670 0.64231798
0.49706733 0.87693273 0.25324705
0.02467469 0.68322687 0.77142865
0.81672452 0.58925021 0.32254633
0.92158367 0.13324294 0.18312950
0.61468525 0.73412711 0.91343780
0.49568235 0.45795760 0.11904793
0.19862289 0.08104514 0.34211173
0.23741308 0.16720109 0.10928761
0.35277326 0.32522660 0.92950535
0.54164591 0.39685791 0.63566885
0.59377734 0.79654571 0.15478221
0.61482467 0.64854617 0.55043675
0.41863189 0.04223205 0.83727333
0.51005484 0.16343547 0.07438906
0.80278182 0.74833023 0.33443583
0.59376906 0.23930861 0.84489594
0.52580231 0.12910899 0.62084028
0.05064504 0.65671408 0.93050026
0.15307019 0.14242441 0.86397019
0.12610960 0.47395598 0.42772711
0.86406645 0.67546785 0.75796526
0.10227530 0.77991033 0.14746137
0.75632687 0.24644539 0.64542010
0.92003415 0.25098274 0.84837367
0.67183714 0.52142583 0.30165372
0.48612391 0.80846601 0.39935052
0.49621305 0.85304377 0.66853835
0.96586340 0.84508903 0.51923076
0.34703856 0.87111001 0.19309211
0.56983353 0.01944866 0.27542931
0.07831284 0.57050373 0.66638223
0.98218912 0.34496150 0.60586407
0.88440450 0.54100424 0.46303484
0.27304389 0.26540727 0.50803273
0.96579441 0.07219839 0.03596276
0.37800628 0.60207499 0.92901849
0.85024062 0.80760426 0.04640977
0.31538173 0.99477522 0.56613385
0.11929997 0.81976824 0.72649734
0.55232591 0.27823820 0.31643189
0.76493664 0.19940064 0.16049681
0.07576219 0.08579952 0.58432558
0.37318522 0.48328756 0.48309301
0.67105094 0.98926010 0.94016815
0.91640337 0.01466128 0.31880450
0.11631216 0.39087776 0.01197418
0.91604899 0.98617210 0.77543719
0.39687946 0.54698511 0.35732456
0.70751525 0.92597747 0.52044574
0.92073768 0.55665407 0.17467791
0.24650437 0.40552612 0.47241861
0.28779621 0.62433229 0.88946084
0.89142228 0.90026234 0.03867545
0.31389028 0.90778099 0.51545225
0.19639370 0.78431968 0.67194500
0.49849852 0.24570518 0.39482874
0.76168886 0.26569327 0.08401154
0.01011570 0.16168722 0.59060645
0.68899849 0.95542917 0.83904089
0.92052766 0.08799331 0.40021245
0.08473154 0.44624315 0.92491062
0.83103738 0.04067038 0.73782680
0.44205578 0.64233557 0.37630058
0.74466930 0.94284868 0.61988875
0.00459769 0.49810396 0.20929992
0.75596680 0.04932679 0.96813740
0.01965760 0.98056922 0.31870840
0.02680015 0.36701413 0.06716219
0.88164680 0.90154573 0.83219976
0.30634053 0.55985740 0.30492757
0.66038068 0.01671494 0.48697207
0.86303806 0.49452166 0.10686182
0.35717992 0.55996130 0.55572361
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
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. SiCONB type 3 (SiO)2B(NC-
F
normal
400.00000000
644.87300000
0.00001000
38
11
240
-1
-1
379.00000000
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
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
1.11000000 0.73000000 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
28.08500000 16.00000000 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
6.69428997
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
94
6
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
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
O 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
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
25Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
31O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
8N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
1B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
22H 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
0.50998780 0.64556079 0.83709677
0.78770282 0.53288064 0.81949437
0.36765463 0.46034649 0.02258048
0.21018927 0.81171800 0.26696449
0.68315500 0.82909637 0.02447137
0.61754398 0.53861547 0.66948460
0.21652428 0.11315191 0.50098924
0.51719817 0.44555398 0.25547201
0.53939654 0.10983644 0.92694470
0.01569055 0.48898659 0.54062094
0.43591097 0.00614824 0.67975655
0.21663910 0.24508771 0.96999280
0.99394694 0.11102484 0.88032859
0.84540672 0.87946215 0.41530407
0.60271893 0.16226158 0.20751121
0.97870928 0.70021351 0.07355925
0.86810083 0.33974315 0.72279006
0.60158357 0.25429003 0.68539523
0.15195455 0.20521202 0.24229733
0.57771199 0.80403559 0.53258488
0.02521522 0.93463670 0.64231798
0.49706733 0.87693273 0.25324705
0.02467469 0.68322687 0.77142865
0.81672452 0.58925021 0.32254633
0.92158367 0.13324294 0.18312950
0.61468525 0.73412711 0.91343780
0.49568235 0.45795760 0.11904793
0.19862289 0.08104514 0.34211173
0.23741308 0.16720109 0.10928761
0.35277326 0.32522660 0.92950535
0.54164591 0.39685791 0.63566885
0.59377734 0.79654571 0.15478221
0.61482467 0.64854617 0.55043675
0.41863189 0.04223205 0.83727333
0.51005484 0.16343547 0.07438906
0.80278182 0.74833023 0.33443583
0.59376906 0.23930861 0.84489594
0.52580231 0.12910899 0.62084028
0.05064504 0.65671408 0.93050026
0.15307019 0.14242441 0.86397019
0.12610960 0.47395598 0.42772711
0.86406645 0.67546785 0.75796526
0.10227530 0.77991033 0.14746137
0.75632687 0.24644539 0.64542010
0.92003415 0.25098274 0.84837367
0.67183714 0.52142583 0.30165372
0.48612391 0.80846601 0.39935052
0.49621305 0.85304377 0.66853835
0.96586340 0.84508903 0.51923076
0.34703856 0.87111001 0.19309211
0.56983353 0.01944866 0.27542931
0.07831284 0.57050373 0.66638223
0.98218912 0.34496150 0.60586407
0.88440450 0.54100424 0.46303484
0.27304389 0.26540727 0.50803273
0.96579441 0.07219839 0.03596276
0.37800628 0.60207499 0.92901849
0.85024062 0.80760426 0.04640977
0.31538173 0.99477522 0.56613385
0.11929997 0.81976824 0.72649734
0.55232591 0.27823820 0.31643189
0.76493664 0.19940064 0.16049681
0.07576219 0.08579952 0.58432558
0.37318522 0.48328756 0.48309301
0.67105094 0.98926010 0.94016815
0.91640337 0.01466128 0.31880450
0.11631216 0.39087776 0.01197418
0.91604899 0.98617210 0.77543719
0.39687946 0.54698511 0.35732456
0.70751525 0.92597747 0.52044574
0.92073768 0.55665407 0.17467791
0.24650437 0.40552612 0.47241861
0.28779621 0.62433229 0.88946084
0.89142228 0.90026234 0.03867545
0.31389028 0.90778099 0.51545225
0.19639370 0.78431968 0.67194500
0.49849852 0.24570518 0.39482874
0.76168886 0.26569327 0.08401154
0.01011570 0.16168722 0.59060645
0.68899849 0.95542917 0.83904089
0.92052766 0.08799331 0.40021245
0.08473154 0.44624315 0.92491062
0.83103738 0.04067038 0.73782680
0.44205578 0.64233557 0.37630058
0.74466930 0.94284868 0.61988875
0.00459769 0.49810396 0.20929992
0.75596680 0.04932679 0.96813740
0.01965760 0.98056922 0.31870840
0.02680015 0.36701413 0.06716219
0.88164680 0.90154573 0.83219976
0.30634053 0.55985740 0.30492757
0.66038068 0.01671494 0.48697207
0.86303806 0.49452166 0.10686182
0.35717992 0.55996130 0.55572361
477.37766585
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956.52292790
15435.69342063
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0.00203771
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19468.19153671
1972.02295693
1972.02091922
1972.02227769
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477.37766585
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19468.19153671
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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
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0.78770282 0.53288064 0.81949437
0.36765463 0.46034649 0.02258048
0.21018927 0.81171800 0.26696449
0.68315500 0.82909637 0.02447137
0.61754398 0.53861547 0.66948460
0.21652428 0.11315191 0.50098924
0.51719817 0.44555398 0.25547201
0.53939654 0.10983644 0.92694470
0.01569055 0.48898659 0.54062094
0.43591097 0.00614824 0.67975655
0.21663910 0.24508771 0.96999280
0.99394694 0.11102484 0.88032859
0.84540672 0.87946215 0.41530407
0.60271893 0.16226158 0.20751121
0.97870928 0.70021351 0.07355925
0.86810083 0.33974315 0.72279006
0.60158357 0.25429003 0.68539523
0.15195455 0.20521202 0.24229733
0.57771199 0.80403559 0.53258488
0.02521522 0.93463670 0.64231798
0.49706733 0.87693273 0.25324705
0.02467469 0.68322687 0.77142865
0.81672452 0.58925021 0.32254633
0.92158367 0.13324294 0.18312950
0.61468525 0.73412711 0.91343780
0.49568235 0.45795760 0.11904793
0.19862289 0.08104514 0.34211173
0.23741308 0.16720109 0.10928761
0.35277326 0.32522660 0.92950535
0.54164591 0.39685791 0.63566885
0.59377734 0.79654571 0.15478221
0.61482467 0.64854617 0.55043675
0.41863189 0.04223205 0.83727333
0.51005484 0.16343547 0.07438906
0.80278182 0.74833023 0.33443583
0.59376906 0.23930861 0.84489594
0.52580231 0.12910899 0.62084028
0.05064504 0.65671408 0.93050026
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0.98218912 0.34496150 0.60586407
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