vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 03 04
07:29:42
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
102
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1
15
0.00001000
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5
ion
element
atomtype
Sn 1
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
N 4
N 4
N 4
N 4
C 5
C 5
C 5
C 5
C 5
C 5
C 5
C 5
type
atomspertype
element
mass
valence
pseudopotential
1Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
26H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
4N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
15.00000000 0.00000000 0.00000000
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3375.00000000
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0.13415775 0.97197838 0.12749826
0.70093630 0.26071703 0.23000575
0.34363922 0.96692381 0.05515817
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F F F
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
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s
p
d
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3.30401286 -2.90919723 1.89742919
0.13468341 0.07179002 0.70548956
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0.25766241 0.15793277 0.31382890
0.56272474 0.38605157 0.58228055
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1.04042186 0.25653287 1.18088442
-3.13652093 3.79075093 -0.82618550
F F F
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
T T T
-3.00000000 0.00000000 0.00010000 0.00010000