vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 01
19:24:32
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
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400.00000000
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5
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22
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27
28
29
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
H 2
H 2
O 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
7.66310000 0.00000000 0.00000000
0.00000000 19.66310000 0.00000000
0.00000000 0.00000000 10.83726000
1632.96160543
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0.19882671 0.40663407 0.39026707
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0.77184984 0.24381773 0.88243982
0.06142588 0.51068984 0.65292224
0.01499098 0.20543039 0.76181556
0.90207751 0.31037068 0.59332224
0.86431335 0.44369998 0.95497259
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