vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 07 30
20:07:11
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
95
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
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Auto
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0.20000000
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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
37
38
39
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No title
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normal
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3
4
-1
T
F
F
F
F
F
3
-1
F
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T
T
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--
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F
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F
39
5
ion
element
atomtype
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
O 4
O 4
O 4
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
24H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
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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0.57499947 0.63874858 0.60763426
0.26090594 0.65626109 0.61150336
0.53607563 0.43658218 0.40126918
0.53426136 0.39530962 0.55806316
0.29069371 0.39358174 0.56043735
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0.31505925 0.45138216 0.48988018
0.51583741 0.46076643 0.49115311
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0.29467540 0.63856805 0.52967137
0.53919414 0.82559550 0.49069676
0.41121584 0.60005472 0.65438814
0.41274402 0.48113396 0.64238585
0.40859683 0.66229268 0.41258993
0.41345869 0.55365224 0.36443448
0.55149140 0.65987279 0.67067971
0.61734521 0.68326551 0.59348541
0.27782720 0.61213236 0.66598340
0.27036954 0.72581800 0.63145321
0.59059340 0.42476379 0.39691134
0.52349161 0.49020085 0.35413179
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0.58921660 0.38732311 0.56276318
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0.30571462 0.41962422 0.62597582
0.31161378 0.32560158 0.55372167
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0.20675509 0.64732993 0.60261361
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