vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 01
14:58:19
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
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2
1
400.00000000
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4
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6
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8
9
10
11
12
13
14
15
16
17
18
19
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21
22
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24
25
26
27
28
29
30
31
32
33
34
35
36
2 1 2
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No title
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normal
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36
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
O 2
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
2O 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
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