vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 02
10:15:34
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
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400.00000000
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9
10
11
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13
14
15
16
17
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19
20
21
22
23
24
25
26
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28
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30
31
32
33
34
35
2 1 2
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No title
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F
35
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
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7.66310000 0.00000000 0.00000000
0.00000000 19.66310000 0.00000000
0.00000000 0.00000000 10.83726000
1632.96160543
0.13049549 0.00000000 0.00000000
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0.83842096 0.64553645 0.00324379
0.12558339 0.19834072 0.87011883
0.51487867 0.77513126 0.58577159
0.70981202 0.53552942 0.23118303
0.11775963 0.63204452 0.82078764
0.21302573 0.47084656 0.28884162
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0.31741655 0.46310685 0.49692600
0.40203637 0.84826527 0.02536094
0.84083131 0.81678485 0.45367129
0.10750954 0.37129340 0.08044821
0.94608001 0.02047581 0.51594062
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