vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:26:12
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
240
2
-1
0.00001000
-0.02000000
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2
1
400.00000000
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Auto
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1
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3
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6
7
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11
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14
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16
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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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0.60170721 0.13512063 0.28683886
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0.16632900 0.34997834 0.72378239
0.69803762 0.15674312 0.34486110
0.71579975 0.96508323 0.94824405
0.39078135 0.25312964 0.56326923
0.64055858 0.45149812 0.50819041
0.48738047 0.68659350 0.88354087
0.69614875 0.12459673 0.63728247
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0.91679328 0.14746016 0.93066208
0.33902366 0.11503360 0.84449001
0.06101559 0.26484362 0.58474325
0.42785038 0.55165721 0.61112952
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