vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:40:56
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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6
4
-1
T
F
F
F
F
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3
-1
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T
T
F
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F
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--
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F
F
F
F
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
0.71193448 0.57449116 0.20724939
0.34499464 0.63244556 0.73296133
0.95599878 0.95801649 0.60997766
0.56235642 0.96663573 0.48788859
0.14812077 0.14512806 0.56755001
0.90220537 0.94903560 0.36394047
0.94598578 0.23585569 0.53261368
0.76604200 0.51597825 0.50067938
0.31905818 0.00469104 0.80551416
0.83409209 0.73155435 0.75023246
0.45049893 0.69981946 0.52301160
0.40179885 0.49418085 0.55012824
0.05733074 0.75330972 0.94047887
0.55764415 0.70893071 0.67607985
0.97839259 0.05082151 0.71628922
0.76394631 0.37326717 0.84453219
0.18223932 0.10100466 0.85869022
0.30298350 0.74022834 0.78714286
0.71232799 0.98380871 0.87100627
0.76566224 0.01631716 0.85454721
0.47230304 0.14381139 0.22386316
0.08427695 0.93121819 0.79892064
333.57168661
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331.86799168
331.88036083
331.87211473
292.31539287
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290.46648710
290.46585927
290.46627782
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310.11279372
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319.45759818
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319.46168058
334.00272296
334.01781570
334.00775388