vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2026 01 04
18:38:12
No title
0
Normal
Normal (blocked Davidson)
F
2
2
1
200
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.32000000 0.77000000
1.00000000
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0.10700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Auto
1
0.20000000
1
F
F
1
14.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
2016.00000000
0.07142857 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
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0.61179960 0.56843219 0.50751470
0.66055986 0.61486192 0.38652420
0.65994815 0.64618805 0.61098122
0.68040304 0.45124846 0.53322672
0.49294487 0.56133325 0.50194046
0.58113338 0.60196386 0.24099506
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0.69062489 0.36037528 0.45357356
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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
1 2 2
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0.25000000
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No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
48
-1
-1
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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-100
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F
0
2
1
2
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1.00000000
F
0.00000000 0.00000000 1.00000000
F
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F
F
F
200
-5
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400.00000000
T
F
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4
0.40000000
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F
-45
100.00000000
1
1
5
F
F
0
1.00000000
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70
60
60
140
120
120
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0
-1
0
2
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1
256
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301
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1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 1.00000000 12.01100000
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
0.00000000
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1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
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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
F
F
1
1
1
2800
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0.80000001
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F
27
4
ion
element
atomtype
Si 1
O 2
O 2
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
C 4
C 4
C 4
C 4
C 4
C 4
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
6C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
14.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
2016.00000000
0.07142857 0.00000000 0.00000000
0.00000000 0.08333333 0.00000000
0.00000000 0.00000000 0.08333333
0.61179960 0.56843219 0.50751470
0.66055986 0.61486192 0.38652420
0.65994815 0.64618805 0.61098122
0.68040304 0.45124846 0.53322672
0.49294487 0.56133325 0.50194046
0.58113338 0.60196386 0.24099506
0.53690630 0.69992518 0.33930127
0.61428014 0.79549194 0.17661250
0.72372725 0.72480895 0.20521779
0.67839955 0.82447257 0.30193864
0.65653143 0.81454178 0.56486919
0.54793132 0.76073843 0.62119811
0.62954686 0.88413369 0.75894765
0.73407166 0.79904431 0.75295851
0.62599547 0.74416165 0.80936140
0.62866150 0.30476274 0.46343551
0.68996967 0.39427348 0.36840675
0.78940241 0.22755527 0.41762659
0.78466132 0.26552855 0.56134518
0.84511023 0.35303863 0.46411370
0.31918873 0.55361925 0.48226985
0.60229667 0.66711271 0.30082703
0.65826911 0.75825416 0.24309368
0.62597494 0.76002439 0.62961315
0.65592390 0.79864548 0.74452032
0.69062489 0.36037528 0.45357356
0.78301949 0.29828353 0.47594199
7.57899788
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191.38040772
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