vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:05:16
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
19
20
21
22
3 3 1
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No title
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6
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T
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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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0.09234042 0.70410472 0.73989128
0.98903886 0.23117519 0.37587420
0.69523606 0.37862227 0.46499603
0.58645777 0.08738216 0.31821985
0.98215880 0.81013146 0.45608554
0.48811105 0.27583807 0.63723007
0.03492387 0.34219860 0.18023967
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0.25986153 0.61391218 0.01890809
0.63559513 0.89432461 0.97939702
0.86640839 0.71779872 0.41610596
0.76471960 0.39995269 0.70342798
0.27916614 0.69119058 0.18113874
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