vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:46:19
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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F
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412.31646513
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1
2
3
4
5
6
7
8
9
10
11
12
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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0.45229380 0.08946702 0.90778510
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0.31297606 0.68198472 0.71346345
0.39083454 0.80400277 0.85627470
0.23986583 0.72037894 0.63953212
0.71893986 0.59426751 0.41251128
0.92528113 0.94870364 0.21608749
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0.77565143 0.06073476 0.80851439
0.63092189 0.90906712 0.96577933
0.39304536 0.09055269 0.02547055
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