vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 01
19:24:31
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
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2
1
400.00000000
1.11000000 0.32000000 0.73000000
Auto
1
0.20000000
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F
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1
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4
5
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8
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10
11
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13
14
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16
17
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19
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21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
2 1 2
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No title
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normal
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86
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4
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3
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T
T
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--
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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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0.83149422 0.33298493 0.02346811
0.96197294 0.42411641 0.52269770
0.08925524 0.33496035 0.13958203
0.19014556 0.40619076 0.38388046
0.82684951 0.54451250 0.51361183
0.77785968 0.24643489 0.87703231
0.05756325 0.51898345 0.65334348
0.03017399 0.20856452 0.76372395
0.90389287 0.31296132 0.59748549
0.87137171 0.44405122 0.95041529
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0.35006954 0.54244769 0.58530443
0.28246880 0.23925840 0.87524461
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0.66708754 0.62140680 0.70926957
0.51434933 0.63446787 0.57261016
0.40300251 0.62205195 0.53427614
24.76344702
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