vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 10 09
22:24:24
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
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4500.00000000
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0.32836045 0.35802110 0.43301447
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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-100
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F
0
2
1
1
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-1.00000000
F
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F
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F
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F
200
-5
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400.00000000
T
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4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
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F
-45
100.00000000
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1
5
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F
0
1.00000000
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98
80
80
196
160
160
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0
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256
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301
10.00000000
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1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
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1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
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F
-0.84910000
0.12340000
1.00000000
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0
75.00000000
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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
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
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F
-1
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0
-1
-1
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200
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F
F
F
F
F
F
1
1
1
2800
0
-1
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0.80000001
1.00000000
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0.00000000 0.00000000 0.00000000
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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
0.00000000 0.00000000 0.06666667
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0.37672026 0.48818291 0.57862972
0.39739504 0.43246993 0.51256852
0.28729253 0.77090582 0.66406012
0.20710180 0.71995736 0.64907081
0.26970297 0.66611318 0.71353362
0.35892932 0.83486571 0.36274445
0.27834215 0.87734618 0.38629069
0.34930895 0.91853057 0.44233794
0.19230099 0.38995452 0.64899962
0.31015834 0.36556025 0.63727168
0.25548462 0.47835105 0.64133194
0.35278351 0.22850698 0.41184627
0.27107702 0.24481577 0.45313516
0.28978417 0.26859406 0.33915408
0.16914218 0.76081874 0.47719934
0.19557142 0.74048588 0.36849444
0.17049381 0.65205884 0.43602168
0.19243834 0.51261229 0.34616119
0.25510399 0.46309956 0.28177897
0.19213288 0.39779029 0.32945504
0.33564237 0.61978442 0.34937526
0.38142723 0.60709294 0.43919467
0.33344591 0.62069409 0.41164861
0.26127925 0.70750735 0.65506887
0.32709101 0.85933815 0.41529823
0.23248181 0.41833212 0.61320876
0.30903314 0.27094329 0.40797751
0.19705949 0.71478518 0.43606587
0.22419425 0.45480722 0.34066834
0.27613780 0.44144407 0.44286135
0.28469349 0.70002980 0.47763091
0.28669678 0.66132063 0.58005891
0.32203094 0.79695897 0.48450674
0.22147842 0.42090566 0.52178455
0.32836045 0.35802110 0.43301447
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