vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 13
18:17:09
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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3
4
5
6
7
8
9
10
11
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13
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15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
2 2 2
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No title
F
normal
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4
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T
F
F
F
F
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T
T
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F
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--
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F
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F
36
5
ion
element
atomtype
N 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
C 3
C 3
C 3
C 3
C 3
C 3
C 3
Si 4
Si 4
O 5
O 5
O 5
O 5
type
atomspertype
element
mass
valence
pseudopotential
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
22H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
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0.61088203 0.29258028 0.49127067
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0.20245741 0.71021839 0.68430325
0.26431180 0.66230543 0.75588218
0.34008213 0.74939287 0.36365963
0.26697811 0.80942168 0.39898713
0.34846376 0.84659671 0.43187093
0.16060476 0.39821077 0.65160102
0.24460509 0.35761977 0.63933712
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0.33887400 0.16798713 0.49142044
0.25415362 0.20543861 0.50581206
0.29253342 0.20282628 0.39446332
0.16049472 0.72314185 0.50990585
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0.35941424 0.53603729 0.49989350
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0.21070017 0.41367489 0.62542112
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