vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 09
14:40:33
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
0.00000000 25.32620000 0.00000000
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1051.63255568
0.13049549 0.00000000 0.00000000
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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
0.33333333
No title
F
normal
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644.87300000
0.00001000
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
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F
0
2
1
1
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200
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126
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80
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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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4
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
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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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F
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
0.70682525 0.70390666 0.84453033
0.63057584 0.37496045 0.28154645
0.53496876 0.36315887 0.30832880
0.09758865 0.51263738 0.61100251
0.42450656 0.39470219 0.13157688
0.72737080 0.98824276 0.28101710
0.86926010 0.62456605 0.63743101
0.52814135 0.05564482 0.14039918
0.77022600 0.47911920 0.42211607
0.82416009 0.34802117 0.85380737
0.98835575 0.08267061 0.41428117
0.48328022 0.69626331 0.49406340
0.67350677 0.95057077 0.90300642
0.66989657 0.90828974 0.75036937
0.87462439 0.82949187 0.84255633
0.94346454 0.86662813 0.20743675
0.23787160 0.38212559 0.38094018
0.27272931 0.36300342 0.61546140
0.86585684 0.83427030 0.77064693
0.80258484 0.92118706 0.63523937
0.76907404 0.13743423 0.66525176
0.93294398 0.25599200 0.48917037
0.88769349 0.81482081 0.73203863
0.67471464 0.42341175 0.15069171
0.86780988 0.17863158 0.78579934
0.37106511 0.79892381 0.53837091
0.86204132 0.96022473 0.68340384
0.79969789 0.04163718 0.31722438
0.82007892 0.70846356 0.33285104
0.98812717 0.79150576 0.07779935
0.55709700 0.68017620 0.60335531
0.45291405 0.04296073 0.88290356
0.26761570 0.08329242 0.35441738
0.96515525 0.70664904 0.99833628
0.92644721 0.94464935 0.20371764
0.06492581 0.39231001 0.88257683
0.03580966 0.40915949 0.39096043
0.29864305 0.49761801 0.36865934
0.54473739 0.15210374 0.27388221
0.19620820 0.17696355 0.59635229
0.16166850 0.02285669 0.04995172
0.47001520 0.54148031 0.67717232
0.43213606 0.15965224 0.60413078
0.25243510 0.13241182 0.73308507
74.00007382
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