vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:05:15
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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0.12940670 0.44955022 0.28778091
0.23688217 0.56486702 0.71537661
0.68112966 0.64320374 0.14315561
0.51328696 0.84342204 0.73013824
0.51185752 0.20243308 0.38689967
0.45737959 0.51285221 0.95992093
0.18324189 0.27586926 0.27474653
0.96865482 0.03797828 0.03629663
0.28630908 0.26866782 0.97101650
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0.80987044 0.40611771 0.71254331
0.61258650 0.37837840 0.71281946
0.32387200 0.05245865 0.61826106
0.53165625 0.84627270 0.12783454
333.57168661
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