vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:44:43
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
240
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.41000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
4.73727000 0.00000000 0.00000000
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412.31646513
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1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
3 3 1
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No title
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normal
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102
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90
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6
4
-1
T
F
F
F
F
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3
-1
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T
T
F
0
F
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--
1
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F
F
F
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T
0
-1 0 0 0
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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
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.48541605 0.41027144 0.50068195
0.56605269 0.88077902 0.04599797
0.76426057 0.94731518 0.77403222
0.28531802 0.92552308 0.41983074
0.22439726 0.10104901 0.17451347
0.43816833 0.12539818 0.48046619
0.70756272 0.32442134 0.58462275
0.69067663 0.60135412 0.92125286
0.82389091 0.95130343 0.52448765
0.29693879 0.61907523 0.96176147
0.24354157 0.54151814 0.22622217
0.27004547 0.42687838 0.22773172
0.98267553 0.91669234 0.59082505
0.96914271 0.73021508 0.60770822
0.16397365 0.79582445 0.12762311
0.48990578 0.27440379 0.17632918
0.94423303 0.44923769 0.61075054
0.19814729 0.20844481 0.68777476
0.00883102 0.61138502 0.67734964
0.23887243 0.31773320 0.88608369
0.66871109 0.41399821 0.62167539
0.43420538 0.21436792 0.06323555
333.57168661
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141.53973065
141.55273526
141.54406552
103.97153844
103.95817661
103.96708449
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101.88479411
101.89961212
17.76487788
17.75818234
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