vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 07 03
22:27:26
strcuture opt. SiCO V0-Si33C6O61H25
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
0.65662704 0.89588262 0.14413023
0.39805288 0.38454580 0.26743643
0.13882746 0.30457558 0.24289533
0.22810229 0.06131830 0.16088034
0.46400393 0.51528208 0.82691536
0.99393786 0.59480552 0.93805605
0.78114786 0.79025956 0.16166232
0.71878477 0.03399912 0.08460703
0.60245723 0.42153406 0.06418874
0.45740169 0.03295262 0.37978331
0.03313839 0.22599616 0.33672857
0.26548643 0.31774750 0.34167757
0.13144098 0.02942020 0.02461388
0.22482920 0.92357652 0.25687663
0.60030788 0.54409687 0.73454553
0.45590941 0.60679201 0.96483774
0.97589253 0.67245345 0.79091496
0.12985132 0.50570682 0.92494059
0.14440979 0.25744759 0.83882174
0.66129666 0.21615192 0.91173611
0.09840682 0.83938773 0.48247407
0.90458572 0.45524348 0.35010624
0.48827691 0.97880530 0.74687445
0.71532364 0.62840496 0.41740329
0.73011473 0.91026115 0.84129648
0.52178920 0.27221246 0.27640725
0.00423745 0.91616819 0.70862947
0.53072674 0.36102960 0.54069974
0.88131993 0.15376574 0.77418750
0.31352359 0.79590948 0.63144676
0.71440152 0.63769942 0.97088611
0.93359226 0.01152249 0.20119260
0.19826147 0.57755498 0.74848587
0.23250173 0.69001915 0.08574937
0.47449558 0.62604009 0.50624613
0.30726533 0.34795294 0.67072460
0.22370676 0.00316208 0.81198159
0.10657584 0.64052802 0.29674672
0.70042826 0.07072974 0.61273944
0.61622804 0.91242359 0.22963543
0.59188118 0.86010866 0.08381394
0.42340654 0.46565762 0.31096897
0.37764264 0.40217887 0.17488404
0.10527831 0.39056965 0.21817069
0.16069157 0.25291113 0.16513108
0.19267804 0.13564794 0.20968218
0.31801773 0.08026111 0.13336114
0.45893775 0.42325572 0.84968764
0.38758292 0.53819955 0.77410833
0.91856053 0.53787829 0.95470140
0.00316404 0.65892606 0.00809518
0.74082988 0.68977587 0.22572517
0.71191850 0.56034722 0.52342236
0.06406004 0.77131075 0.13707865
0.32675814 0.76163693 0.12711165
0.22473645 0.82507851 0.17939173
0.08782279 0.25639669 0.72648947
0.31567486 0.13533382 0.49670607
0.29643643 0.20299782 0.38071803
0.11661399 0.16341474 0.52036818
0.99660953 0.19238357 0.75399643
0.88521081 0.56516782 0.53023780
0.87926920 0.73058643 0.50213251
0.53293028 0.09828023 0.79899040
0.07082902 0.35170797 0.93445823
0.28443608 0.31084748 0.82071928
0.60450275 0.36734725 0.91276358
0.60523701 0.13649315 0.04040438
0.90463664 0.85732904 0.24412336
0.08376656 0.92057898 0.34082539
0.03481841 0.49615420 0.26315335
0.88484663 0.29262833 0.32716903
0.55325522 0.09335361 0.65737351
0.36609825 0.06183394 0.80135252
0.77255011 0.53546077 0.29758570
0.93069952 0.48801526 0.50681984
0.81688735 0.99938252 0.95106053
0.57653110 0.94077487 0.87487022
0.63147242 0.29700858 0.16287918
0.40712154 0.12300085 0.50353687
0.13232632 0.00501989 0.68036244
0.05349234 0.80696806 0.80961099
0.60250772 0.27325596 0.42253257
0.64344847 0.41630588 0.64256839
0.87741599 0.99259066 0.78148378
0.78618748 0.19944497 0.65446839
0.21955108 0.91018609 0.57256077
0.46424517 0.84492886 0.65767916
0.72236790 0.52155379 0.08097684
0.57531592 0.71163253 0.97504441
0.04533364 0.06831550 0.30057038
0.80344402 0.09584515 0.20502784
0.05871193 0.58976306 0.67241708
0.24794274 0.73121936 0.77036371
0.23307514 0.53354366 0.04691503
0.02690766 0.75874666 0.22134811
0.44134493 0.47169170 0.47547053
0.32556509 0.69081547 0.51301642
0.32467163 0.50129223 0.66847954
0.21284230 0.40280582 0.46895007
0.19028946 0.89985754 0.93891672
0.16270540 0.10871029 0.89347922
0.12393487 0.67667887 0.45590663
0.25069772 0.63080142 0.23119939
0.60857305 0.96945033 0.41235266
0.76925434 0.93904053 0.68147672
0.81431086 0.75394249 0.44007931
0.61094853 0.14190053 0.77979930
0.08410007 0.24394879 0.48915098
0.96185785 0.85253169 0.56794698
0.56320279 0.68001620 0.38405946
0.35408135 0.90537858 0.36148688
0.56206104 0.66592003 0.64108124
0.73926194 0.58011150 0.82204771
0.46017051 0.12349609 0.24632878
0.46354349 0.50324664 0.09059536
0.43552602 0.26592000 0.62031474
0.32056077 0.69466468 0.95495837
0.82660057 0.74304375 0.01409545
0.97626290 0.01513128 0.04780985
0.18801258 0.32183952 0.57022317
0.76027600 0.75178537 0.86534349
0.69647610 0.05909831 0.44965212
0.82458666 0.21635448 0.91392589
0.81840277 0.70060273 0.75849377
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
122
123
124
125
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 V0-Si33C6O61H25
F
normal
400.00000000
644.87300000
0.00001000
38
11
336
-1
-1
547.00000000
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 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
7.07015139
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
125
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
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
25H 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
0.65662704 0.89588262 0.14413023
0.39805288 0.38454580 0.26743643
0.13882746 0.30457558 0.24289533
0.22810229 0.06131830 0.16088034
0.46400393 0.51528208 0.82691536
0.99393786 0.59480552 0.93805605
0.78114786 0.79025956 0.16166232
0.71878477 0.03399912 0.08460703
0.60245723 0.42153406 0.06418874
0.45740169 0.03295262 0.37978331
0.03313839 0.22599616 0.33672857
0.26548643 0.31774750 0.34167757
0.13144098 0.02942020 0.02461388
0.22482920 0.92357652 0.25687663
0.60030788 0.54409687 0.73454553
0.45590941 0.60679201 0.96483774
0.97589253 0.67245345 0.79091496
0.12985132 0.50570682 0.92494059
0.14440979 0.25744759 0.83882174
0.66129666 0.21615192 0.91173611
0.09840682 0.83938773 0.48247407
0.90458572 0.45524348 0.35010624
0.48827691 0.97880530 0.74687445
0.71532364 0.62840496 0.41740329
0.73011473 0.91026115 0.84129648
0.52178920 0.27221246 0.27640725
0.00423745 0.91616819 0.70862947
0.53072674 0.36102960 0.54069974
0.88131993 0.15376574 0.77418750
0.31352359 0.79590948 0.63144676
0.71440152 0.63769942 0.97088611
0.93359226 0.01152249 0.20119260
0.19826147 0.57755498 0.74848587
0.23250173 0.69001915 0.08574937
0.47449558 0.62604009 0.50624613
0.30726533 0.34795294 0.67072460
0.22370676 0.00316208 0.81198159
0.10657584 0.64052802 0.29674672
0.70042826 0.07072974 0.61273944
0.61622804 0.91242359 0.22963543
0.59188118 0.86010866 0.08381394
0.42340654 0.46565762 0.31096897
0.37764264 0.40217887 0.17488404
0.10527831 0.39056965 0.21817069
0.16069157 0.25291113 0.16513108
0.19267804 0.13564794 0.20968218
0.31801773 0.08026111 0.13336114
0.45893775 0.42325572 0.84968764
0.38758292 0.53819955 0.77410833
0.91856053 0.53787829 0.95470140
0.00316404 0.65892606 0.00809518
0.74082988 0.68977587 0.22572517
0.71191850 0.56034722 0.52342236
0.06406004 0.77131075 0.13707865
0.32675814 0.76163693 0.12711165
0.22473645 0.82507851 0.17939173
0.08782279 0.25639669 0.72648947
0.31567486 0.13533382 0.49670607
0.29643643 0.20299782 0.38071803
0.11661399 0.16341474 0.52036818
0.99660953 0.19238357 0.75399643
0.88521081 0.56516782 0.53023780
0.87926920 0.73058643 0.50213251
0.53293028 0.09828023 0.79899040
0.07082902 0.35170797 0.93445823
0.28443608 0.31084748 0.82071928
0.60450275 0.36734725 0.91276358
0.60523701 0.13649315 0.04040438
0.90463664 0.85732904 0.24412336
0.08376656 0.92057898 0.34082539
0.03481841 0.49615420 0.26315335
0.88484663 0.29262833 0.32716903
0.55325522 0.09335361 0.65737351
0.36609825 0.06183394 0.80135252
0.77255011 0.53546077 0.29758570
0.93069952 0.48801526 0.50681984
0.81688735 0.99938252 0.95106053
0.57653110 0.94077487 0.87487022
0.63147242 0.29700858 0.16287918
0.40712154 0.12300085 0.50353687
0.13232632 0.00501989 0.68036244
0.05349234 0.80696806 0.80961099
0.60250772 0.27325596 0.42253257
0.64344847 0.41630588 0.64256839
0.87741599 0.99259066 0.78148378
0.78618748 0.19944497 0.65446839
0.21955108 0.91018609 0.57256077
0.46424517 0.84492886 0.65767916
0.72236790 0.52155379 0.08097684
0.57531592 0.71163253 0.97504441
0.04533364 0.06831550 0.30057038
0.80344402 0.09584515 0.20502784
0.05871193 0.58976306 0.67241708
0.24794274 0.73121936 0.77036371
0.23307514 0.53354366 0.04691503
0.02690766 0.75874666 0.22134811
0.44134493 0.47169170 0.47547053
0.32556509 0.69081547 0.51301642
0.32467163 0.50129223 0.66847954
0.21284230 0.40280582 0.46895007
0.19028946 0.89985754 0.93891672
0.16270540 0.10871029 0.89347922
0.12393487 0.67667887 0.45590663
0.25069772 0.63080142 0.23119939
0.60857305 0.96945033 0.41235266
0.76925434 0.93904053 0.68147672
0.81431086 0.75394249 0.44007931
0.61094853 0.14190053 0.77979930
0.08410007 0.24394879 0.48915098
0.96185785 0.85253169 0.56794698
0.56320279 0.68001620 0.38405946
0.35408135 0.90537858 0.36148688
0.56206104 0.66592003 0.64108124
0.73926194 0.58011150 0.82204771
0.46017051 0.12349609 0.24632878
0.46354349 0.50324664 0.09059536
0.43552602 0.26592000 0.62031474
0.32056077 0.69466468 0.95495837
0.82660057 0.74304375 0.01409545
0.97626290 0.01513128 0.04780985
0.18801258 0.32183952 0.57022317
0.76027600 0.75178537 0.86534349
0.69647610 0.05909831 0.44965212
0.82458666 0.21635448 0.91392589
0.81840277 0.70060273 0.75849377
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