vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 03
04:12:28
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
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14
15
16
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23
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32
33
34
35
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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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0.08563803 0.96366803 0.22097924
0.11281471 0.38428223 0.20484277
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0.65578390 0.47795968 0.67949815
0.93505075 0.34851344 0.80577352
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0.02971996 0.10597427 0.40438076
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0.55580700 0.97580768 0.61275363
0.93415098 0.84059261 0.07616665
0.18648104 0.70636420 0.51648205
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