vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:24:48
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
1
0.20000000
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F
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412.31646513
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1
2
3
4
5
6
7
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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
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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0.94563999 0.92223819 0.35866432
0.18013552 0.05296950 0.53077986
0.01825813 0.55467234 0.11471974
0.93836109 0.37326277 0.38299410
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0.83602130 0.42090873 0.97020054
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0.23319063 0.65185886 0.36720976
0.42769022 0.45776913 0.00992007
0.98832082 0.04835100 0.67311307
0.77421580 0.10411723 0.29834168
0.42846086 0.36702007 0.77469165
0.10723325 0.37041746 0.89618735
0.03439996 0.63380700 0.68846989
0.80624556 0.63121819 0.51806864
0.35086848 0.91046938 0.24446887
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0.57512818 0.49863701 0.51687618
0.35624924 0.84353968 0.73726052
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