vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 06
18:59:10
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
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Auto
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0.20000000
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F
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1
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
36
37
38
39
1 2 2
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No title
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10
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F
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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
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F
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F
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F
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F
T
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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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0.50599346 0.70660228 0.65349015
0.22273628 0.64696646 0.70663105
0.55886176 0.22753739 0.40625833
0.58903089 0.24219699 0.64005228
0.21688190 0.26527740 0.57882984
0.18982667 0.39611660 0.37843061
0.24360171 0.37591035 0.49549976
0.56744914 0.33805064 0.51952995
0.54711935 0.59008692 0.59307895
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0.67244161 0.51220047 0.35382031
0.41331572 0.48459472 0.76342330
0.41090024 0.31990684 0.68276797
0.41215914 0.64015082 0.37186896
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0.66759862 0.20629901 0.64444974
0.54976564 0.13436187 0.65478315
0.25999764 0.25927100 0.66615632
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0.61993111 0.57418750 0.44310734
0.62301040 0.42496766 0.47492376
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