vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:42:01
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
240
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
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Auto
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0.20000000
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1
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3
4
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6
7
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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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0.29170131 0.33325097 0.33288673
0.36531990 0.27922402 0.00693527
0.41019567 0.60498698 0.52475252
0.42683893 0.96009842 0.71614514
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0.58377035 0.04191108 0.74219603
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558.12161032
558.12855976
558.12392680