vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:37:07
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
240
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.41000000 0.73000000 0.32000000
Auto
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0.20000000
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1
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3
4
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21
22
3 3 1
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No title
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--
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F
22
3
ion
element
atomtype
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
6Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
14O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
412.31646513
0.21109204 0.00000000 0.00000000
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0.25562339 0.04173571 0.88872306
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0.84543298 0.50307230 0.61909053
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0.96535979 0.00100355 0.08765105
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0.22546308 0.00258055 0.64013064
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0.09699954 0.18545437 0.23344919
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0.74852767 0.93989783 0.75313298
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0.54200508 0.14465658 0.85435007
333.57168661
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