vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:46:20
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
240
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
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Auto
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1
2
3
4
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6
7
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13
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16
17
18
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20
21
22
3 3 1
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No title
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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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0.63590865 0.89176298 0.09919230
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0.57782774 0.04090366 0.39896486
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0.69484860 0.79434405 0.89364732
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0.56961589 0.94382059 0.82790584
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0.25034586 0.94993739 0.00413664
0.07058214 0.58117521 0.54046511
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