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
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0.20000000
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F
F
1
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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
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38
10
62
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87.00000000
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0
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0.00000000
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0.20000000
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0
2
1
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95
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0.40000000
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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
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2
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
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1
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T
0
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F
F
F
F
T
0
-1 0 0 0
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F
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2
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F
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F
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F
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2800
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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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0.14583063 0.51884433 0.36498246
0.19956932 0.61444656 0.37073711
0.21683266 0.52730737 0.29297157
0.10476948 0.55346259 0.65709402
0.14580777 0.64191309 0.59918437
0.10098380 0.55817708 0.53821480
0.41513643 0.43513717 0.29406450
0.41321427 0.34454445 0.37153042
0.34059954 0.41363119 0.35699071
0.52079703 0.27327449 0.57305896
0.52687082 0.35027308 0.48107767
0.55217609 0.38849709 0.58797292
0.24232107 0.69340330 0.50486825
0.29877333 0.66934722 0.59266974
0.32497979 0.65853894 0.47969694
0.43613077 0.61948247 0.55859280
0.44481049 0.55723917 0.65908629
0.50797264 0.55193245 0.57567142
0.31881951 0.44896646 0.64133625
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0.32028884 0.44780361 0.56773949
0.19831487 0.54145462 0.36071519
0.13335908 0.57020588 0.59669251
0.39575861 0.41320959 0.35904977
0.51814763 0.34735614 0.55566223
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0.40980017 0.45961814 0.53422725
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0.23898454 0.49505338 0.42313385
0.19147159 0.51570407 0.59457109
0.42010669 0.47357144 0.42507451
0.44565828 0.36385225 0.56686132
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