vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:09:56
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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0.20000000
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1
2
3
4
5
6
7
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9
10
11
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13
14
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16
17
18
19
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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0.22533551 0.72456064 0.41847038
0.49000210 0.18659533 0.47783249
0.91547089 0.35434774 0.30972534
0.97088689 0.26772463 0.59486725
0.51174591 0.66914220 0.00233060
0.86727029 0.81331066 0.76632219
0.51317541 0.97393525 0.69994475
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0.63633721 0.51997799 0.93482174
0.35321191 0.19167830 0.47450530
0.55632834 0.70885277 0.47838227
0.07359567 0.15208658 0.93925496
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