vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:49:53
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
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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90
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F
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F
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6
4
-1
T
F
F
F
F
F
3
-1
F
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T
T
F
0
F
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--
1
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T
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T
0
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F
F
F
F
T
0
-1 0 0 0
F
F
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F
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F
2
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F
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F
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F
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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
0.05884128 0.09744414 0.34388924
0.92397956 0.44603001 0.80580926
0.04772347 0.81804960 0.47678316
0.15228079 0.99590809 0.61081330
0.24381718 0.42753661 0.65368466
0.02207384 0.57596074 0.04096097
0.90848695 0.23666194 0.65332984
0.35290974 0.39281801 0.80909518
0.67267222 0.67864278 0.38482629
0.37465554 0.19864334 0.11911507
0.03899993 0.99270451 0.60058241
0.90442980 0.83924228 0.29712611
0.67972217 0.50224862 0.25906748
0.52127654 0.46890618 0.37295430
0.48823141 0.25697283 0.48900196
0.94770380 0.35910715 0.95089283
0.61402845 0.05263434 0.84362904
0.61945120 0.25158408 0.22907178
0.31093100 0.78707918 0.10400107
0.60747504 0.74616582 0.77791378
0.11180048 0.12514217 0.02702746
0.64699348 0.18697957 0.55197209
333.57168661
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17435.26881048
2752.99812833
2753.01771947
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819.08416081
819.09299878
392.92958691
392.89728835
392.91882072
353.63073949
353.63229920
353.63125940