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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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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--
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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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0.02789292 0.88430760 0.60983758
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0.21551927 0.41562500 0.80992376
0.05377952 0.83844291 0.98278304
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0.58115941 0.34307818 0.84758795
0.56996865 0.69944181 0.54565912
0.99715049 0.55107876 0.59170208
0.57010752 0.37388420 0.65054450
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0.37692965 0.46850466 0.03481807
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0.16805383 0.82168095 0.49182529
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