vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 01
15:13:53
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.32000000 0.73000000
Auto
1
0.20000000
1
F
F
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1632.96160543
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1
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25
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28
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30
31
32
33
34
35
2 1 2
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No title
F
normal
400.00000000
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38
10
105
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1
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5
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96
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80
192
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F
F
F
F
F
F
F
F
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3
4
-1
T
F
F
F
F
F
3
-1
F
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T
T
F
0
F
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--
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F
F
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0
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F
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T
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F
F
F
F
T
0
-1 0 0 0
F
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2
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F
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F
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F
35
3
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
H 2
H 2
O 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
7.66310000 0.00000000 0.00000000
0.00000000 19.66310000 0.00000000
0.00000000 0.00000000 10.83726000
1632.96160543
0.13049549 0.00000000 0.00000000
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0.19749593 0.40912102 0.38946429
0.82357279 0.54482663 0.51488035
0.77196635 0.24712138 0.88306172
0.05480635 0.51331893 0.65038469
0.00938494 0.20950727 0.75724630
0.90093008 0.31174771 0.59016844
0.86614838 0.44769668 0.95882294
0.13577939 0.32726595 0.73569444
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0.27203338 0.23351497 0.86008632
0.59932801 0.51667793 0.65770936
0.53969044 0.21301344 0.74886643
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0.36783347 0.42825566 0.91848902
0.67411669 0.32912912 0.72829961
0.63480478 0.43781898 0.81829418
0.67292913 0.66386026 0.62688623
0.66517173 0.67554760 0.57243926
0.45440660 0.57645303 0.68536501
24.76344702
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