vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 09
09:46:53
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 0.72000000
Auto
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0.20000000
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F
F
1
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8
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10
11
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14
15
16
17
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20
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30
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32
33
34
35
36
37
38
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40
41
42
43
44
2 1 3
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No title
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normal
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38
10
108
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301
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4
-1
T
F
F
F
F
F
3
-1
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T
T
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--
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0.80000001
1.00000000
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0.00000000
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F
44
5
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
F 5
type
atomspertype
element
mass
valence
pseudopotential
25Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
9H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
7.66310000 0.00000000 0.00000000
0.00000000 25.32620000 0.00000000
0.00000000 0.00000000 5.41863000
1051.63255568
0.13049549 0.00000000 0.00000000
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0.67991620 0.47500852 0.14882083
0.50510005 0.24084306 0.23611029
0.10989716 0.26550480 0.07043376
0.69245291 0.14118693 0.73088278
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0.17794746 0.46915653 0.28302256
0.18018363 0.41513662 0.04807992
0.33069993 0.55545117 0.83555828
0.57612580 0.67553321 0.01844485
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0.39406602 0.37149977 0.27029835
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0.77154845 0.01011375 0.12010621
0.81636056 0.50446627 0.86087867
0.13336532 0.26447662 0.00831211
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0.40300807 0.08919677 0.61563679
0.28113201 0.70410355 0.44071276
0.60507269 0.45523445 0.75185114
0.72563200 0.95910437 0.57131462
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