vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 05
20:17:19
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
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No title
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F
43
5
ion
element
atomtype
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
O 4
O 4
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
10C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
2O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
27H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
15.00000000 0.00000000 0.00000000
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