vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 10
00:00:31
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
1
0.20000000
1
F
F
1
7.66310000 0.00000000 0.00000000
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1051.63255568
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0.76547947 0.13376568 0.50613661
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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
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
2 1 3
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0.16666667
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0.33333333
No title
F
normal
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38
10
108
-1
-1
168.00000000
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0
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0.20000000
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T
T
T
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-100
2
F
0
2
1
1
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200
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126
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80
252
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2
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1
256
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301
10.00000000
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1
F
F
F
F
F
F
F
F
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4
4
-1
T
F
F
F
F
F
3
-1
F
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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
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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
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-1
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F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
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
0.00000000 0.03948480 0.00000000
0.00000000 0.00000000 0.18454849
0.47163072 0.21022704 0.49823031
0.64279415 0.84177387 0.11539298
0.03518262 0.71253725 0.18506609
0.19009027 0.20149801 0.59585844
0.99699192 0.70369756 0.26707927
0.37968360 0.52388689 0.27420571
0.76547947 0.13376568 0.50613661
0.18967861 0.47577562 0.47286589
0.80184173 0.10954828 0.42891448
0.49358255 0.70932264 0.64537608
0.42461638 0.30621891 0.40818944
0.55424631 0.18062122 0.27499665
0.12831328 0.82668790 0.04806666
0.21471157 0.71065085 0.58890079
0.54072021 0.37501641 0.94237826
0.96368133 0.10662392 0.10842031
0.04067850 0.63232658 0.40208782
0.05842980 0.51452891 0.88465929
0.02218286 0.11914843 0.52426743
0.05172018 0.10995837 0.12090014
0.52552525 0.34460795 0.34436259
0.05037493 0.69813712 0.20633526
0.11176440 0.85119573 0.69586221
0.95675075 0.75552819 0.18864272
0.63196049 0.95689298 0.96422245
0.58921095 0.45789691 0.46075429
0.81719623 0.74872547 0.25572032
0.72949488 0.15806553 0.37712736
0.90647353 0.04778004 0.77764004
0.39001229 0.34620077 0.25159347
0.75440385 0.84946511 0.39537189
0.94004505 0.87372006 0.17488176
0.63226459 0.09736548 0.80095460
0.27887847 0.96513456 0.61958695
0.46040249 0.90646246 0.56199260
0.33717686 0.49201179 0.64405369
0.26850594 0.33796777 0.82406810
0.21089037 0.35433658 0.87329567
0.92702661 0.76105538 0.67939526
0.44304366 0.12420342 0.75016501
0.68403236 0.31927592 0.81073619
0.55479524 0.51067698 0.31846768
0.00184330 0.44966697 0.53661717
0.03933051 0.99761880 0.28037428
74.00007382
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