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
0
2
1
400.00000000
1.41000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
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412.31646513
0.21109204 0.00000000 0.00000000
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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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6
4
-1
T
F
F
F
F
F
3
-1
F
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T
T
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0
F
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--
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F
F
F
F
T
0
-1 0 0 0
F
F
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2
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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
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0.88359021 0.11173098 0.49600108
0.05831219 0.81664289 0.57920655
0.92402628 0.41532766 0.93280031
0.21960622 0.29017801 0.19114927
0.64503584 0.52281370 0.03652542
0.86138315 0.54246767 0.63341122
0.96480679 0.61928124 0.33590454
0.61208038 0.05015700 0.07883091
0.29300078 0.65310418 0.24267917
0.88645833 0.78927865 0.94228384
0.00244336 0.83453719 0.62966761
0.87289870 0.36758152 0.77171605
0.80911042 0.66757963 0.19884560
0.10951582 0.66438861 0.24218885
0.84843358 0.31492318 0.78713724
0.42394459 0.27970148 0.85401717
0.38693462 0.24361845 0.61420191
0.35607862 0.27763861 0.32689654
0.18460881 0.78095566 0.27231414
0.62642543 0.12612783 0.76185443
0.29475148 0.99441398 0.03839805
333.57168661
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869.28195970
869.29187741
435.19825575
435.19363506
435.19671552
393.16960120
393.15832882
393.16584374
391.48556264
391.47758826
391.48290451
414.73199657
414.70902515
414.72433943
234.64060054
234.64647804
234.64255971