vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 10 19
12:53:20
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
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1000.00000000
0.10000000 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
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0.63678798 0.57833845 0.46790585
0.69791365 0.72747454 0.42765679
0.67181670 0.56134713 0.62898838
0.71357286 0.45518292 0.39035114
0.48217952 0.56632009 0.42502878
0.66246618 0.80313372 0.31229913
0.69099588 0.66525477 0.72468860
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0.35030184 0.41861516 0.47924605
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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
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T
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200
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F
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1
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F
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1
256
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301
10.00000000
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F
F
F
F
F
F
F
F
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3
4
-1
T
F
F
F
F
F
3
-1
F
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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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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
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
0.63678798 0.57833845 0.46790585
0.69791365 0.72747454 0.42765679
0.67181670 0.56134713 0.62898838
0.71357286 0.45518292 0.39035114
0.48217952 0.56632009 0.42502878
0.66246618 0.80313372 0.31229913
0.69099588 0.66525477 0.72468860
0.85330331 0.43327837 0.39735155
0.29630879 0.60699426 0.59722230
0.68350920 0.90934017 0.33232930
0.55547352 0.79205059 0.28890405
0.72132840 0.77148170 0.22445533
0.59992300 0.67837152 0.78577623
0.71611579 0.76128111 0.67660592
0.77351458 0.63601816 0.79164347
0.90949401 0.52165720 0.36231643
0.87730353 0.34770156 0.33262169
0.88431160 0.41050927 0.50072718
0.29842531 0.61554298 0.70875134
0.19479784 0.62473235 0.55925086
0.35821253 0.68655452 0.56240838
0.35030184 0.41861516 0.47924605
0.40547035 0.43408689 0.63766207
0.34731555 0.46993661 0.57177317
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