vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:19:33
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
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
412.31646513
0.21109204 0.00000000 0.00000000
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0.44160500 0.94626000 0.25698700
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
F
normal
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0.00001000
38
10
102
-1
-1
170.00000000
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0
0
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T
T
T
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-100
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F
0
2
1
1
F
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1.00000000 1.00000000
-1.00000000
F
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F
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F
F
F
240
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F
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F
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24
90
48
48
180
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256
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301
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F
F
F
F
F
F
F
F
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6
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
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1
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F
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F
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F
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T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
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F
-1
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0
-1
-1
-1
240
1
3
4
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F
F
F
F
F
F
F
1
1
1
2800
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-1
-1
0.80000001
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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
0.99823000 0.48382000 0.30344200
0.09716700 0.18090700 0.49205130
0.75843000 0.26978700 0.39460300
0.40728800 0.15276540 0.65107200
0.90782000 0.18196900 0.14779200
0.38719000 0.45384300 0.64692400
0.31251410 0.99235990 0.88458510
0.49131000 0.13819800 0.02495500
0.67201400 0.02627600 0.76484600
0.96588900 0.43070400 0.53654700
0.85250600 0.30312400 0.58773070
0.48428400 0.55990100 0.39802000
0.36723300 0.93082900 0.22925800
0.28414600 0.29845300 0.55620900
0.45918000 0.76170800 0.57995140
0.30332170 0.96138300 0.57578510
0.49593200 0.20533800 0.06642980
0.18217700 0.75525900 0.01015410
0.59220000 0.07740000 0.16800000
0.18790000 0.27830000 0.48430000
0.00354000 0.39810000 0.62712600
0.44160500 0.94626000 0.25698700