vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 07 03
22:39:16
strcuture opt. SiCO V1 Si33C6O61H21
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
0.77000000 1.11000000 0.32000000 0.73000000
Auto
1
0.20000000
1
F
F
1
11.37790994 0.00000000 0.00000000
0.00000000 11.37790994 0.00000000
0.00000000 0.00000000 11.37790994
1472.94820523
0.08788960 0.00000000 0.00000000
0.00000000 0.08788960 0.00000000
0.00000000 0.00000000 0.08788960
0.70659577 0.87370570 0.11346169
0.38662716 0.36415867 0.30244100
0.10536783 0.36177069 0.25133702
0.21232613 0.09672393 0.12813757
0.45993545 0.52071985 0.87983720
0.99398192 0.61298986 0.93075978
0.85698058 0.82735441 0.06888662
0.73237301 0.03089116 0.09454679
0.60867355 0.41744994 0.09800299
0.41736166 0.02158579 0.35034258
0.09318810 0.21209752 0.33135820
0.29716391 0.32725210 0.43869925
0.12807912 0.04329417 0.99217715
0.21559965 0.99012933 0.26617440
0.58071061 0.53142227 0.76222300
0.48322823 0.62036094 0.01610056
0.97638858 0.69420172 0.78314955
0.11557347 0.51036299 0.90781853
0.12284900 0.27473508 0.81947292
0.64679246 0.20614281 0.94539244
0.09120549 0.84163449 0.46834918
0.89002393 0.37151124 0.37757495
0.48456255 0.98898801 0.70254773
0.70901412 0.51367563 0.47724392
0.72700270 0.93377718 0.84476759
0.52361945 0.26434019 0.30630678
0.99748081 0.93619833 0.69588597
0.50194923 0.34042012 0.56994665
0.87459530 0.18107896 0.78135129
0.31417351 0.79914841 0.60848231
0.73687437 0.61236618 0.97744978
0.96549582 0.01737816 0.17190273
0.19381965 0.58763852 0.73611350
0.23406499 0.64320444 0.09578168
0.47192178 0.60092680 0.51792499
0.27580829 0.36081175 0.67487677
0.21631272 0.02885464 0.77390461
0.10649645 0.61216416 0.31840233
0.67917162 0.10577989 0.69343709
0.68762253 0.85137323 0.20473316
0.63963270 0.84131641 0.05329506
0.41354046 0.45647333 0.30481790
0.33550230 0.34708069 0.22333665
0.05885905 0.35693264 0.16728463
0.19671868 0.38423841 0.23659999
0.17336440 0.17966961 0.15589168
0.30269067 0.11329225 0.10207806
0.45348733 0.42997589 0.90878366
0.37660554 0.54539848 0.83880273
0.91389170 0.56408128 0.95114773
0.01385464 0.67343031 0.00014639
0.10213778 0.76579352 0.98670476
0.02830020 0.68194127 0.24880217
0.07958739 0.27413342 0.70164933
0.62587060 0.11238651 0.47918068
0.67423492 0.48432582 0.59412402
0.98800317 0.22687152 0.76019807
0.89107471 0.90529949 0.97656427
0.37321853 0.32331023 0.53424736
0.92013531 0.39849402 0.25905350
0.03821302 0.36321010 0.90444624
0.25233146 0.34073471 0.81971016
0.56783208 0.34484282 0.95871426
0.61085231 0.12134164 0.07793142
0.95303512 0.86047499 0.19289334
0.07824203 0.90487275 0.31108129
0.04536303 0.45651973 0.33139530
0.95466665 0.22315107 0.41683951
0.57793177 0.07261546 0.59724716
0.35935593 0.08857784 0.73092191
0.73039219 0.37756864 0.39375554
0.94737588 0.49054124 0.47400556
0.80849008 0.03180013 0.95312019
0.56241228 0.96063880 0.85359501
0.64489460 0.31574664 0.21608650
0.27398293 0.07975734 0.38598819
0.11642181 0.02453738 0.65493257
0.05503656 0.82951755 0.79792940
0.58194922 0.25056450 0.45866638
0.60547948 0.38648147 0.68739684
0.87388921 0.01501400 0.77675925
0.77148352 0.22607158 0.67128581
0.21609312 0.91500385 0.54912064
0.46111449 0.84786032 0.63384392
0.74409014 0.48772954 0.07317587
0.61553694 0.70785374 0.00736625
0.10155569 0.08113961 0.23263994
0.83102643 0.08642154 0.21046023
0.05587541 0.60973035 0.66059691
0.25337671 0.73664592 0.75454603
0.22388354 0.50526273 0.02316251
0.10052062 0.73000793 0.07201139
0.41749509 0.45513463 0.50551331
0.33730685 0.69071787 0.48806910
0.31536044 0.50337019 0.66246098
0.17948032 0.42028157 0.47562496
0.20227040 0.92077461 0.90355184
0.15356876 0.12895912 0.86526487
0.11958455 0.67852642 0.46679501
0.25218216 0.61310015 0.25117883
0.50559704 0.97495744 0.47760232
0.76765021 0.97939266 0.70706842
0.85495101 0.58509982 0.48314760
0.58669261 0.12235205 0.82497494
0.22338316 0.19080761 0.42603376
0.95193863 0.86619109 0.55651269
0.59282508 0.61166764 0.41176617
0.35103027 0.90299736 0.26453142
0.53294094 0.64792486 0.66176874
0.73203173 0.56990672 0.82153035
0.49285536 0.11797357 0.24736937
0.49755087 0.52374928 0.14119154
0.38955471 0.25383245 0.63130127
0.35958561 0.72206948 0.03740932
0.87463553 0.68204965 0.01070079
0.97721219 0.02836458 0.01760020
0.14143902 0.36053951 0.58478521
0.76432619 0.77480327 0.86402074
0.62571162 0.02080843 0.46504540
0.81435465 0.23025492 0.92955420
0.81911598 0.72572685 0.75427178
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
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
strcuture opt. SiCO V1 Si33C6O61H21
F
normal
400.00000000
644.87300000
0.00001000
38
11
332
-1
-1
543.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
56
56
56
112
112
112
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
0.77000000 1.11000000 0.32000000 0.73000000
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
12.01100000 28.08500000 1.00000000 16.00000000
0.00000000 0.00000000 0.00000000 0.00000000
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
7.30387540
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
121
4
ion
element
atomtype
C 1
C 1
C 1
C 1
C 1
C 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
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
type
atomspertype
element
mass
valence
pseudopotential
6C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
33Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
21H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
61O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
11.37790994 0.00000000 0.00000000
0.00000000 11.37790994 0.00000000
0.00000000 0.00000000 11.37790994
1472.94820523
0.08788960 0.00000000 0.00000000
0.00000000 0.08788960 0.00000000
0.00000000 0.00000000 0.08788960
0.70659577 0.87370570 0.11346169
0.38662716 0.36415867 0.30244100
0.10536783 0.36177069 0.25133702
0.21232613 0.09672393 0.12813757
0.45993545 0.52071985 0.87983720
0.99398192 0.61298986 0.93075978
0.85698058 0.82735441 0.06888662
0.73237301 0.03089116 0.09454679
0.60867355 0.41744994 0.09800299
0.41736166 0.02158579 0.35034258
0.09318810 0.21209752 0.33135820
0.29716391 0.32725210 0.43869925
0.12807912 0.04329417 0.99217715
0.21559965 0.99012933 0.26617440
0.58071061 0.53142227 0.76222300
0.48322823 0.62036094 0.01610056
0.97638858 0.69420172 0.78314955
0.11557347 0.51036299 0.90781853
0.12284900 0.27473508 0.81947292
0.64679246 0.20614281 0.94539244
0.09120549 0.84163449 0.46834918
0.89002393 0.37151124 0.37757495
0.48456255 0.98898801 0.70254773
0.70901412 0.51367563 0.47724392
0.72700270 0.93377718 0.84476759
0.52361945 0.26434019 0.30630678
0.99748081 0.93619833 0.69588597
0.50194923 0.34042012 0.56994665
0.87459530 0.18107896 0.78135129
0.31417351 0.79914841 0.60848231
0.73687437 0.61236618 0.97744978
0.96549582 0.01737816 0.17190273
0.19381965 0.58763852 0.73611350
0.23406499 0.64320444 0.09578168
0.47192178 0.60092680 0.51792499
0.27580829 0.36081175 0.67487677
0.21631272 0.02885464 0.77390461
0.10649645 0.61216416 0.31840233
0.67917162 0.10577989 0.69343709
0.68762253 0.85137323 0.20473316
0.63963270 0.84131641 0.05329506
0.41354046 0.45647333 0.30481790
0.33550230 0.34708069 0.22333665
0.05885905 0.35693264 0.16728463
0.19671868 0.38423841 0.23659999
0.17336440 0.17966961 0.15589168
0.30269067 0.11329225 0.10207806
0.45348733 0.42997589 0.90878366
0.37660554 0.54539848 0.83880273
0.91389170 0.56408128 0.95114773
0.01385464 0.67343031 0.00014639
0.10213778 0.76579352 0.98670476
0.02830020 0.68194127 0.24880217
0.07958739 0.27413342 0.70164933
0.62587060 0.11238651 0.47918068
0.67423492 0.48432582 0.59412402
0.98800317 0.22687152 0.76019807
0.89107471 0.90529949 0.97656427
0.37321853 0.32331023 0.53424736
0.92013531 0.39849402 0.25905350
0.03821302 0.36321010 0.90444624
0.25233146 0.34073471 0.81971016
0.56783208 0.34484282 0.95871426
0.61085231 0.12134164 0.07793142
0.95303512 0.86047499 0.19289334
0.07824203 0.90487275 0.31108129
0.04536303 0.45651973 0.33139530
0.95466665 0.22315107 0.41683951
0.57793177 0.07261546 0.59724716
0.35935593 0.08857784 0.73092191
0.73039219 0.37756864 0.39375554
0.94737588 0.49054124 0.47400556
0.80849008 0.03180013 0.95312019
0.56241228 0.96063880 0.85359501
0.64489460 0.31574664 0.21608650
0.27398293 0.07975734 0.38598819
0.11642181 0.02453738 0.65493257
0.05503656 0.82951755 0.79792940
0.58194922 0.25056450 0.45866638
0.60547948 0.38648147 0.68739684
0.87388921 0.01501400 0.77675925
0.77148352 0.22607158 0.67128581
0.21609312 0.91500385 0.54912064
0.46111449 0.84786032 0.63384392
0.74409014 0.48772954 0.07317587
0.61553694 0.70785374 0.00736625
0.10155569 0.08113961 0.23263994
0.83102643 0.08642154 0.21046023
0.05587541 0.60973035 0.66059691
0.25337671 0.73664592 0.75454603
0.22388354 0.50526273 0.02316251
0.10052062 0.73000793 0.07201139
0.41749509 0.45513463 0.50551331
0.33730685 0.69071787 0.48806910
0.31536044 0.50337019 0.66246098
0.17948032 0.42028157 0.47562496
0.20227040 0.92077461 0.90355184
0.15356876 0.12895912 0.86526487
0.11958455 0.67852642 0.46679501
0.25218216 0.61310015 0.25117883
0.50559704 0.97495744 0.47760232
0.76765021 0.97939266 0.70706842
0.85495101 0.58509982 0.48314760
0.58669261 0.12235205 0.82497494
0.22338316 0.19080761 0.42603376
0.95193863 0.86619109 0.55651269
0.59282508 0.61166764 0.41176617
0.35103027 0.90299736 0.26453142
0.53294094 0.64792486 0.66176874
0.73203173 0.56990672 0.82153035
0.49285536 0.11797357 0.24736937
0.49755087 0.52374928 0.14119154
0.38955471 0.25383245 0.63130127
0.35958561 0.72206948 0.03740932
0.87463553 0.68204965 0.01070079
0.97721219 0.02836458 0.01760020
0.14143902 0.36053951 0.58478521
0.76432619 0.77480327 0.86402074
0.62571162 0.02080843 0.46504540
0.81435465 0.23025492 0.92955420
0.81911598 0.72572685 0.75427178
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