vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 10 19
12:49:00
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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0.62906647 0.59859588 0.50179105
0.67369123 0.75016330 0.45717822
0.70063153 0.58108107 0.65028879
0.70673787 0.48798836 0.40593861
0.46028440 0.58969706 0.47942529
0.64728859 0.80422102 0.32760993
0.70891231 0.67551272 0.75716222
0.83396422 0.41757138 0.40811753
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0.38294019 0.36326967 0.59385317
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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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0.12500000
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No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
45
-1
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63.00000000
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0
0
0
0.00000000
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0.20000000
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T
T
T
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0
2
1
1
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1.00000000 1.00000000 1.00000000 1.00000000
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F
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F
F
F
200
-5
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400.00000000
T
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0.40000000
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F
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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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2
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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
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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1.00000000
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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
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
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F
-1
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0
-1
-1
-1
200
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3
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F
F
F
F
F
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1
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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
0.62906647 0.59859588 0.50179105
0.67369123 0.75016330 0.45717822
0.70063153 0.58108107 0.65028879
0.70673787 0.48798836 0.40593861
0.46028440 0.58969706 0.47942529
0.64728859 0.80422102 0.32760993
0.70891231 0.67551272 0.75716222
0.83396422 0.41757138 0.40811753
0.34468685 0.65949229 0.53578373
0.64613062 0.91383119 0.33248764
0.55019624 0.76933922 0.29098143
0.72453093 0.77324183 0.25592676
0.62357259 0.66385458 0.82600720
0.70973247 0.77867615 0.71878997
0.80117983 0.66287179 0.81774446
0.92073029 0.48131263 0.38260164
0.83170778 0.33628675 0.33287676
0.85562980 0.37087511 0.50537559
0.36095937 0.67040905 0.64484426
0.24477085 0.60849499 0.52743996
0.32954912 0.76083094 0.49055655
0.38294019 0.36326967 0.59385317
0.37639297 0.37893733 0.42942282
0.31755538 0.37864974 0.51376040
15.04782365
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