vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:09:55
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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0.20000000
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1
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3
4
5
6
7
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9
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13
14
15
16
17
18
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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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0.59528400 0.61238508 0.99056171
0.78109431 0.25981731 0.98265914
0.46630931 0.67568910 0.18967319
0.35339099 0.08025286 0.74631012
0.42120409 0.81560347 0.23848124
0.89458239 0.88765772 0.75003842
0.68479059 0.06967029 0.13875300
0.89819802 0.45949861 0.51029916
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0.86017043 0.35007867 0.47854804
0.78844424 0.89810806 0.25784344
0.69976432 0.92931883 0.59229159
0.41656490 0.59686620 0.11422593
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