vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 03
02:08:58
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
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2
1
400.00000000
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Auto
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0.20000000
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F
F
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2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
2 1 2
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No title
F
normal
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38
10
88
-1
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T
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400.00000000
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0.40000000
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F
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100.00000000
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5
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96
54
80
192
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256
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301
10.00000000
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F
F
F
F
F
F
F
F
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4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 1.00000000
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T
T
F
0
F
0
--
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F
F
F
F
F
F
-1.00000000
0
0
0.00000000
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1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
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F
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0
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F
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27.99362752
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T
F
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T
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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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-1
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0
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200
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F
F
F
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1
1
1
2800
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-1
-1
0.80000001
1.00000000
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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
O 2
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
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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0.00000000 0.00000000 0.09227425
0.77940971 0.73663978 0.74069302
0.15275875 0.16079171 0.66055062
0.05991802 0.95537352 0.24745237
0.89471532 0.36247463 0.56200254
0.76297340 0.31479846 0.01023849
0.87505954 0.39631348 0.91207191
0.94141535 0.95919706 0.71221598
0.02825888 0.57243680 0.26661332
0.11167216 0.11595121 0.31494969
0.68821659 0.25369288 0.57956490
0.77301785 0.08900806 0.97780127
0.57953391 0.49957733 0.05724936
0.04185434 0.33933664 0.83133389
0.04828419 0.35258747 0.83795561
0.58636539 0.62005994 0.28831842
0.55237514 0.65509925 0.13890856
0.48140405 0.79607740 0.27817564
0.54975044 0.97524490 0.33848870
0.17853069 0.28286089 0.25745262
0.85820397 0.59078590 0.27350801
0.64991009 0.07141437 0.27589650
0.56087234 0.81622850 0.60699659
0.70740658 0.24007426 0.54527348
0.49595470 0.53737678 0.97772579
0.15101344 0.16178018 0.53511295
0.88430725 0.09549731 0.95404603
0.64876143 0.70990857 0.00789156
0.09115255 0.51330379 0.20405253
0.79445125 0.03688082 0.86694623
0.25138499 0.87519375 0.84468133
0.88744105 0.18682963 0.72979505
0.59402455 0.06139838 0.30782661
0.62546184 0.73217329 0.20684908
0.12203797 0.75208714 0.54703680
0.75073495 0.83222360 0.71881561
24.76344702
213.40637732
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