vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 14
00:15:30
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
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.40486000 0.86951000 0.04088500
0.32995000 0.87931000 0.95483600
0.74351100 0.22345200 0.01619792
0.00209000 0.80472100 0.10129000
0.76770000 0.93308200 0.02980100
0.82160000 0.01860000 0.63370000
0.44317000 0.85353200 0.40962470
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0.97255100 0.71700000 0.42689000
0.47346100 0.84653000 0.61838700
0.11242000 0.94747000 0.54473500
0.55467000 0.81152000 0.63447600
0.06018000 0.07774000 0.47931000
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
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 1.00000000
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0.11111111
0.22222222
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No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
102
-1
-1
170.00000000
0
0
0
0
0.00000000
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0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
240
-5
2
400.00000000
T
F
0.00000000
0.00000002
0.30000000
4
0.40000000
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0.10000000
1.60000000
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F
-45
100.00000000
1
1
5
F
F
0
1.00000000
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0.00000000
24
24
90
48
48
180
F
0
-1
0
2
0.00000000
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0
0.50000000
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1.00000000
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1
1
256
16.00000000
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0.00001000
0
1.41000000 0.73000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
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1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
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F
-0.84910000
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F
F
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F
0.00000000 0.00000000 0.00000000
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
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
240
1
3
4
0
-30.00000000
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-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
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
0.40486000 0.86951000 0.04088500
0.32995000 0.87931000 0.95483600
0.74351100 0.22345200 0.01619792
0.00209000 0.80472100 0.10129000
0.76770000 0.93308200 0.02980100
0.82160000 0.01860000 0.63370000
0.44317000 0.85353200 0.40962470
0.29148000 0.21799000 0.05291000
0.00969100 0.95844100 0.94983000
0.06275000 0.95186000 0.02085850
0.59225800 0.95445000 0.28139000
0.15031500 0.97585500 0.04546200
0.38927600 0.69541000 0.49926200
0.31977100 0.74474000 0.35464000
0.56669000 0.41252000 0.45910400
0.87080000 0.08690000 0.45090000
0.67689000 0.26779100 0.13213500
0.97255100 0.71700000 0.42689000
0.47346100 0.84653000 0.61838700
0.11242000 0.94747000 0.54473500
0.55467000 0.81152000 0.63447600
0.06018000 0.07774000 0.47931000