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
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0.20000000
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4
5
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17
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22
23
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25
26
27
28
29
30
31
32
33
34
35
2 1 2
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No title
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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
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0.82788078 0.33494868 0.02459526
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0.08864785 0.33681055 0.13947956
0.19616003 0.40781274 0.38695279
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0.04605097 0.51309451 0.65608544
0.02996980 0.20866869 0.76916213
0.90410823 0.31335248 0.59793945
0.86217359 0.44574417 0.94914899
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0.61281973 0.66575818 0.58341724
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