vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 10 09
22:24:25
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
0.75000000 0.32000000 0.77000000 1.11000000 0.73000000
Auto
1
0.20000000
1
F
F
1
20.00000000 0.00000000 0.00000000
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4500.00000000
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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
1 1 1
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1.00000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
63
-1
-1
87.00000000
0
0
0
0
0.00000000
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0.20000000
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T
T
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F
0
2
1
1
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-1.00000000
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200
-5
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400.00000000
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0.40000000
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0.10000000
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-45
100.00000000
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1
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80
80
196
160
160
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301
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F
F
F
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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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
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1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
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F
0.00000000
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F
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F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
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F
F
F
F
T
0
-1 0 0 0
F
F
F
F
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F
2
F
F
F
F
F
F
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-1
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F
F
F
F
1
1
1
2800
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0.80000001
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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
0.00000000 0.06666667 0.00000000
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0.29503644 0.76705103 0.65624109
0.21453302 0.71839456 0.63657990
0.27668089 0.65805874 0.69643937
0.36657034 0.86430781 0.36593670
0.28243390 0.89630906 0.38667663
0.34833640 0.93961743 0.45257213
0.18934963 0.38851730 0.66806958
0.28561861 0.35257597 0.65101094
0.25642801 0.46835795 0.65825321
0.33915136 0.19558687 0.43653494
0.25770117 0.22295522 0.47437077
0.28066510 0.24286339 0.36090670
0.17436381 0.76582028 0.46581005
0.20347397 0.75880368 0.35571343
0.18058784 0.66156541 0.41306238
0.20037996 0.49776444 0.36002604
0.25940071 0.43624365 0.29870959
0.19045900 0.38225557 0.34811897
0.33341978 0.62507488 0.32880201
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0.34345596 0.64237175 0.39128351
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0.29382196 0.66495872 0.56251796
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0.22060986 0.41107366 0.53999274
0.32367709 0.32848082 0.45514193
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