vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 10 19
12:53:24
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000 0.75000000
Auto
1
0.20000000
1
F
F
1
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
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1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
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0.64024983 0.57297930 0.45526595
0.70457209 0.72080696 0.41701480
0.66735569 0.55590881 0.61807501
0.72368475 0.44989550 0.38323519
0.48600284 0.55934592 0.41010352
0.66468983 0.80292869 0.30729740
0.68334622 0.65998833 0.71390929
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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
2 2 2
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0.12500000
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No title
F
normal
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644.87300000
0.00001000
38
10
45
-1
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63.00000000
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0
0
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0.20000000
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T
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T
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1
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F
F
F
200
-5
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400.00000000
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F
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100.00000000
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1
5
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F
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50
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100
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1
1
256
16.00000000
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0.00001000
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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
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 12.01100000 1.00000000 14.00100000
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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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1.00000000
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1.00000000
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1
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F
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F
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F
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F
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
F
F
2
F
F
F
F
F
F
-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
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F
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F
24
5
ion
element
atomtype
Si 1
O 2
O 2
O 2
O 2
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
N 5
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
14H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.64024983 0.57297930 0.45526595
0.70457209 0.72080696 0.41701480
0.66735569 0.55590881 0.61807501
0.72368475 0.44989550 0.38323519
0.48600284 0.55934592 0.41010352
0.66468983 0.80292869 0.30729740
0.68334622 0.65998833 0.71390929
0.86470623 0.43577954 0.39497667
0.27962370 0.59588264 0.62322201
0.68720465 0.90776685 0.33229196
0.55674308 0.79339080 0.28752376
0.72018738 0.77579023 0.21586297
0.59154366 0.67098205 0.77423836
0.70666700 0.75634205 0.66594241
0.76583033 0.63264207 0.78162949
0.91715070 0.52685847 0.36128591
0.89586379 0.35114768 0.33209484
0.89340704 0.41520002 0.49961037
0.27578096 0.60439590 0.73443781
0.17583138 0.59969385 0.58267178
0.32910522 0.68747944 0.58672037
0.37865140 0.47399613 0.48319876
0.42239694 0.44809804 0.64561686
0.35024721 0.47790479 0.57973850
15.04782365
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