vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:11:18
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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1
2
3
4
5
6
7
8
9
10
11
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13
14
15
16
17
18
19
20
21
22
3 3 1
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No title
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6
4
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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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0.21506651 0.00496733 0.95244890
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0.06516428 0.11523973 0.80199289
0.74928759 0.42046155 0.34178671
0.29629307 0.24849848 0.61885133
0.69618341 0.93872337 0.35170205
0.30201952 0.62084441 0.59110473
0.15335633 0.74958135 0.19686387
0.46156564 0.14981120 0.87487360
0.33483501 0.49324139 0.93754295
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0.60133176 0.52287436 0.35271230
0.04393948 0.91805105 0.34533848
0.36146915 0.11098944 0.35276038
333.57168661
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