vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
22:52:30
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
5
6
7
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9
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11
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13
14
15
16
17
18
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20
21
22
3 3 1
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No title
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6
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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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0.70085365 0.20983812 0.05407968
0.71518808 0.25689443 0.96230037
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0.58164098 0.69919874 0.06514604
0.58156249 0.39996181 0.93704019
0.43187468 0.12076002 0.01815577
0.63971948 0.45141703 0.33405041
0.40316051 0.54574988 0.87952490
0.27754093 0.73117031 0.94326585
0.42564843 0.06090106 0.88569386
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0.58735269 0.65150190 0.63175847
0.89524226 0.17811107 0.20573621
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