vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 06
18:59:12
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
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2
1
400.00000000
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1
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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
36
37
38
39
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No title
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normal
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10
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3
4
-1
T
F
F
F
F
F
3
-1
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T
T
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--
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F
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F
39
5
ion
element
atomtype
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
O 4
O 4
O 4
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
24H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
15.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1500.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
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0.42298147 0.45182978 0.63770195
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0.48952736 0.77372838 0.67520227
0.22146545 0.64662805 0.70988368
0.57682769 0.16487332 0.39062390
0.59952039 0.19347224 0.64161710
0.22179462 0.27218569 0.58016214
0.19288551 0.39911115 0.38209057
0.24732101 0.38141173 0.49767309
0.56963420 0.25153968 0.51095666
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0.27958008 0.64792286 0.59968202
0.58251711 0.51240564 0.43136346
0.43045573 0.49469687 0.74170929
0.44154037 0.34176622 0.63835549
0.37996447 0.67102730 0.34458618
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0.43310823 0.81667866 0.62411497
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