vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 07 06
21:16:48
strcuture opt. (Si4O8H)6 (72 atoms 0*B)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
10.20970139 0.00000000 0.00000000
0.00000000 10.20970139 0.00000000
0.00000000 0.00000000 10.20970139
1064.23887874
0.09794606 0.00000000 0.00000000
0.00000000 0.09794606 0.00000000
0.00000000 0.00000000 0.09794606
0.86004302 0.45057052 0.27698703
0.84714931 0.37497691 0.99223526
0.29214094 0.22649856 0.25416687
0.38324267 0.99321068 0.43681256
0.17774124 0.67254907 0.10088156
0.58840306 0.05949529 0.83777559
0.02265563 0.22551504 0.35366243
0.36816415 0.50689413 0.24855218
0.96442760 0.62449905 0.90265828
0.11319888 0.19567241 0.65057139
0.60680919 0.13812803 0.45308815
0.49700049 0.73517118 0.41341173
0.63870569 0.50755410 0.13260269
0.18350043 0.91323696 0.66042847
0.82700288 0.00377273 0.35917916
0.24113265 0.67602076 0.81812148
0.71072360 0.76944835 0.79530663
0.46247583 0.05995825 0.08890110
0.86068849 0.15089197 0.79887180
0.61461417 0.37180378 0.60241945
0.49063250 0.62303946 0.66830819
0.90016757 0.90496504 0.64260532
0.38233175 0.25083787 0.76926875
0.76703613 0.71685256 0.27510136
0.69905305 0.43583590 0.26554650
0.91564613 0.39738789 0.13559541
0.92091339 0.47189107 0.89037076
0.86447007 0.22285316 0.94272273
0.35693650 0.36104668 0.31332802
0.13486102 0.25105267 0.24301463
0.14793397 0.05596889 0.71925092
0.31007605 0.09914717 0.34615882
0.02620631 0.65772192 0.04752652
0.70357537 0.14352763 0.75964818
0.63089607 0.90374683 0.83730072
0.93234772 0.35647276 0.38322715
0.93443228 0.10436323 0.29755086
0.48005985 0.50177524 0.13200393
0.22531564 0.54695583 0.18952255
0.08638207 0.63643110 0.79721011
0.27542234 0.67021788 0.97287458
0.24812917 0.27587791 0.68217980
0.09291503 0.19240761 0.49327069
0.50138160 0.07433451 0.50897901
0.63310915 0.26591587 0.48319791
0.41137855 0.61506699 0.35505212
0.43968610 0.87072908 0.35159221
0.69333626 0.42416690 0.00655128
0.69621356 0.66065451 0.13893882
0.27440374 0.93296175 0.53411587
0.04534675 0.84163042 0.62113626
0.68322879 0.07235305 0.36265309
0.82754657 0.86640937 0.27399744
0.25767731 0.83004833 0.77364242
0.34708432 0.59067975 0.73365182
0.59881044 0.65592498 0.78253939
0.83499804 0.71954293 0.88609701
0.58104128 0.10873408 0.98987976
0.36770571 0.18929468 0.11873791
0.90200695 0.99616945 0.77754149
0.96675882 0.23648346 0.70910571
0.75721138 0.41036903 0.66031860
0.54373405 0.51126689 0.56676500
0.34355472 0.32622496 0.90419601
0.47614227 0.74953330 0.57141359
0.78384022 0.79703281 0.65457152
0.86784813 0.98957608 0.51281466
0.43841882 0.09632875 0.78268958
0.51007449 0.32084364 0.71011673
0.88236535 0.60777290 0.31047884
0.65240605 0.71983327 0.38537466
0.37844734 0.93707767 0.03179868
0.40803435 0.33180054 0.97446349
0.83665699 0.36419783 0.63558296
0.34063382 0.93514360 0.94449478
0.18732178 0.79435265 0.17698437
0.52689022 0.01838367 0.20852704
0.62037305 0.17278846 0.31806119
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
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. (Si4O8H)6 (72 atoms 0*B)
F
normal
400.00000000
605.39200000
0.00001000
38
11
236
-1
-1
390.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-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 0.32000000
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 1.00000000
0.00000000 0.00000000 0.00000000
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
8.18645291
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
60
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
78
3
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
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
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
H 3
H 3
H 3
H 3
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
24Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
6H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10.20970139 0.00000000 0.00000000
0.00000000 10.20970139 0.00000000
0.00000000 0.00000000 10.20970139
1064.23887874
0.09794606 0.00000000 0.00000000
0.00000000 0.09794606 0.00000000
0.00000000 0.00000000 0.09794606
0.86004302 0.45057052 0.27698703
0.84714931 0.37497691 0.99223526
0.29214094 0.22649856 0.25416687
0.38324267 0.99321068 0.43681256
0.17774124 0.67254907 0.10088156
0.58840306 0.05949529 0.83777559
0.02265563 0.22551504 0.35366243
0.36816415 0.50689413 0.24855218
0.96442760 0.62449905 0.90265828
0.11319888 0.19567241 0.65057139
0.60680919 0.13812803 0.45308815
0.49700049 0.73517118 0.41341173
0.63870569 0.50755410 0.13260269
0.18350043 0.91323696 0.66042847
0.82700288 0.00377273 0.35917916
0.24113265 0.67602076 0.81812148
0.71072360 0.76944835 0.79530663
0.46247583 0.05995825 0.08890110
0.86068849 0.15089197 0.79887180
0.61461417 0.37180378 0.60241945
0.49063250 0.62303946 0.66830819
0.90016757 0.90496504 0.64260532
0.38233175 0.25083787 0.76926875
0.76703613 0.71685256 0.27510136
0.69905305 0.43583590 0.26554650
0.91564613 0.39738789 0.13559541
0.92091339 0.47189107 0.89037076
0.86447007 0.22285316 0.94272273
0.35693650 0.36104668 0.31332802
0.13486102 0.25105267 0.24301463
0.14793397 0.05596889 0.71925092
0.31007605 0.09914717 0.34615882
0.02620631 0.65772192 0.04752652
0.70357537 0.14352763 0.75964818
0.63089607 0.90374683 0.83730072
0.93234772 0.35647276 0.38322715
0.93443228 0.10436323 0.29755086
0.48005985 0.50177524 0.13200393
0.22531564 0.54695583 0.18952255
0.08638207 0.63643110 0.79721011
0.27542234 0.67021788 0.97287458
0.24812917 0.27587791 0.68217980
0.09291503 0.19240761 0.49327069
0.50138160 0.07433451 0.50897901
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0.41137855 0.61506699 0.35505212
0.43968610 0.87072908 0.35159221
0.69333626 0.42416690 0.00655128
0.69621356 0.66065451 0.13893882
0.27440374 0.93296175 0.53411587
0.04534675 0.84163042 0.62113626
0.68322879 0.07235305 0.36265309
0.82754657 0.86640937 0.27399744
0.25767731 0.83004833 0.77364242
0.34708432 0.59067975 0.73365182
0.59881044 0.65592498 0.78253939
0.83499804 0.71954293 0.88609701
0.58104128 0.10873408 0.98987976
0.36770571 0.18929468 0.11873791
0.90200695 0.99616945 0.77754149
0.96675882 0.23648346 0.70910571
0.75721138 0.41036903 0.66031860
0.54373405 0.51126689 0.56676500
0.34355472 0.32622496 0.90419601
0.47614227 0.74953330 0.57141359
0.78384022 0.79703281 0.65457152
0.86784813 0.98957608 0.51281466
0.43841882 0.09632875 0.78268958
0.51007449 0.32084364 0.71011673
0.88236535 0.60777290 0.31047884
0.65240605 0.71983327 0.38537466
0.37844734 0.93707767 0.03179868
0.40803435 0.33180054 0.97446349
0.83665699 0.36419783 0.63558296
0.34063382 0.93514360 0.94449478
0.18732178 0.79435265 0.17698437
0.52689022 0.01838367 0.20852704
0.62037305 0.17278846 0.31806119
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0.60680919 0.13812803 0.45308815
0.49700049 0.73517118 0.41341173
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