vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 01
16:06:43
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
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Auto
1
0.20000000
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F
F
1
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1
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25
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27
28
29
30
31
32
33
34
35
36
2 1 2
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No title
F
normal
400.00000000
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38
10
106
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96
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192
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2
4
-1
T
F
F
F
F
F
3
-1
F
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T
T
F
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F
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--
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F
F
F
F
T
0
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F
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
H 2
H 2
H 2
N 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
3H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1N 14.00100000 5.00000000 PAW_PBE N 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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0.78528096 0.24814270 0.88188774
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