vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 06 04
00:34:19
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
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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F
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412.31646513
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1
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3
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6
7
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16
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18
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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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0.54065456 0.92447090 0.68958918
0.17249407 0.05760842 0.91149260
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0.46796059 0.23801585 0.77167436
0.22927863 0.96432902 0.54390755
0.66181187 0.22011956 0.81931847
0.39711166 0.74608413 0.87429289
0.99370726 0.23415778 0.75203532
0.42353937 0.56948673 0.72133229
0.80458986 0.36778856 0.89900931
0.07905416 0.82369415 0.92019417
0.04832071 0.81989468 0.14127784
0.39502770 0.53922375 0.87629282
0.01314357 0.01838809 0.97806336
0.63626497 0.50436451 0.90663187
0.74064065 0.58939858 0.20464969
0.80643186 0.96643743 0.29417796
0.28732043 0.80911634 0.56283357
0.12899524 0.67492706 0.92968707
333.57168661
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17435.26881048
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5067.93567040
2268.66348226
2268.66716947
2268.66471133