vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:01:11
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
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9
10
11
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13
14
15
16
17
18
19
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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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0.95424788 0.30945764 0.01163220
0.25360096 0.46823976 0.22430346
0.71948023 0.23811101 0.91565156
0.67569395 0.75628388 0.16717094
0.72005833 0.94380130 0.27755711
0.48060533 0.37098335 0.66351457
0.90294616 0.32892017 0.45492458
0.87307065 0.18366359 0.64180053
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0.45319371 0.10579379 0.07097961
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0.47116789 0.27728868 0.41949830
333.57168661
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