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
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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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13
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16
17
18
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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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0.49254056 0.49360403 0.88170616
0.75425522 0.35215468 0.39181281
0.35574120 0.29786486 0.93600232
0.79643755 0.18606707 0.39917824
0.50771632 0.98907341 0.79454888
0.62925779 0.84684200 0.82997411
0.09516943 0.67565826 0.51758577
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0.86421576 0.01388959 0.22841921
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0.53204933 0.09851023 0.69297506
333.57168661
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