vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 11 18
08:43:18
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.77000000 0.32000000 0.73000000
Auto
1
0.20000000
1
F
F
1
28.00000000 0.00000000 0.00000000
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7168.00000000
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0.11305393 0.51564527 0.65062576
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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
1 1 1
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0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
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1.00000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
50
-1
-1
68.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
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F
0
2
1
1
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-1.00000000
F
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F
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F
F
F
60
-5
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400.00000000
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F
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4
0.40000000
0.40000000
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4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
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0.00000000
140
80
80
280
160
160
F
0
-1
0
2
0.00000000
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0.50000000
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1.00000000
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1
1
256
16.00000000
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0.00001000
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301
10.00000000
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1
F
F
F
F
F
F
F
F
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2
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 12.01100000 1.00000000 16.00000000
0.00000000 0.00000000 0.00000000 0.00000000
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T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
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1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
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F
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138.73548387
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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
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F
F
F
F
F
F
F
1
1
1
2800
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-1
-1
0.80000001
1.00000000
0.00000000
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0.00000000
0.00000000
0.00000000
F
31
4
ion
element
atomtype
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 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
O 4
O 4
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
20H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
2O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
28.00000000 0.00000000 0.00000000
0.00000000 16.00000000 0.00000000
0.00000000 0.00000000 16.00000000
7168.00000000
0.03571429 0.00000000 0.00000000
0.00000000 0.06250000 0.00000000
0.00000000 0.00000000 0.06250000
0.15696789 0.50292827 0.49880620
0.24474687 0.62649508 0.54095298
0.19980136 0.42299918 0.45847215
0.09964370 0.50312298 0.43804938
0.11305393 0.51564527 0.65062576
0.18390294 0.61175210 0.49509374
0.25165228 0.58933573 0.65119911
0.27158331 0.73185883 0.52228564
0.70272248 0.55407621 0.37905591
0.23299482 0.42219112 0.49530689
0.18391881 0.36019200 0.46138897
0.20943407 0.43567589 0.39300337
0.07419394 0.55001599 0.46146158
0.10634733 0.51748389 0.37180351
0.08210049 0.44166586 0.44089555
0.11596183 0.48878047 0.71353763
0.11879895 0.58336793 0.65555015
0.07670258 0.50488058 0.62759649
0.18463349 0.63346034 0.42968010
0.15914732 0.65461684 0.52816573
0.23684598 0.52643430 0.65865651
0.28924765 0.58900074 0.67054002
0.23225380 0.63126494 0.69400791
0.26981754 0.74937987 0.45613448
0.25171098 0.77922207 0.55809745
0.30898459 0.73433628 0.54272806
0.71577504 0.54550165 0.31776365
0.68316302 0.49837118 0.38818090
0.67879193 0.60562317 0.38047418
0.14761837 0.47694593 0.59846231
0.87757843 0.56677095 0.43396081
2.42505968
3757.39740831
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0.00692961
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435.76350087
435.76812061