vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 17
01:02:31
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
95
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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0.00000000 0.06666667 0.00000000
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0.81163522 0.39089165 0.58974512
0.82866381 0.42130156 0.64815596
0.85151779 0.40221482 0.54595014
0.14256576 0.52004204 0.36362735
0.19459793 0.61701870 0.37250000
0.21404853 0.53222603 0.29312760
0.10105269 0.55649449 0.65690002
0.14298957 0.64481327 0.59983314
0.09742969 0.56240542 0.53807782
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0.51576792 0.27348495 0.57277052
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0.41599899 0.47631356 0.42510997
0.44051445 0.36432929 0.56572636
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 0.00000000 0.00000000
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0.00000000 0.00000000 1.00000000
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1.00000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
62
-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
2
F
0
2
1
1
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-1.00000000
F
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F
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F
95
-5
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400.00000000
T
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0.00000004
0.30000000
4
0.40000000
0.40000000
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0.10000000
1.60000000
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F
-45
100.00000000
1
1
5
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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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F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2
4
-1
T
F
F
F
F
F
3
-1
F
14.00100000 1.00000000 12.01100000 28.08500000 16.00000000
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
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
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F
-0.84910000
0.12340000
1.00000000
0.00000000
0
75.00000000
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F
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0
0.10000000
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0.00000000
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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
-1.00000000
F
-1
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0
-1
-1
-1
95
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3
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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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0.82866381 0.42130156 0.64815596
0.85151779 0.40221482 0.54595014
0.14256576 0.52004204 0.36362735
0.19459793 0.61701870 0.37250000
0.21404853 0.53222603 0.29312760
0.10105269 0.55649449 0.65690002
0.14298957 0.64481327 0.59983314
0.09742969 0.56240542 0.53807782
0.41208100 0.43840596 0.29378939
0.40937518 0.34741387 0.37090756
0.33706193 0.41678207 0.35565633
0.51576792 0.27348495 0.57277052
0.52392240 0.35044121 0.48335798
0.54265922 0.38516967 0.59325079
0.23906411 0.69569598 0.50509119
0.29480359 0.67118011 0.59354881
0.32180065 0.66051657 0.48092950
0.43295368 0.62044656 0.55865518
0.44113607 0.55824345 0.65927986
0.50442105 0.55249346 0.57604100
0.31505290 0.45123888 0.64134982
0.29920171 0.38246209 0.54845774
0.31628735 0.44975859 0.56774299
0.19463225 0.54430323 0.36076693
0.12983294 0.57335607 0.59669906
0.39223372 0.41626820 0.35847015
0.51003102 0.34333008 0.55364132
0.27925874 0.65028389 0.52631240
0.45010318 0.55686692 0.58691450
0.40607223 0.46044074 0.53422316
0.25276623 0.53029198 0.52638039
0.23531837 0.49755867 0.42294466
0.18740416 0.51784288 0.59397494
0.41599899 0.47631356 0.42510997
0.44051445 0.36432929 0.56572636
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