vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 04 30
17:47:55
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
1
15
0.00001000
-0.02000000
100
2
1
400.00000000
0.77000000 1.25000000
Auto
1
0.20000000
1
F
F
1
17.00000000 0.00000000 0.00000000
0.00000000 30.00000000 0.00000000
0.00000000 0.00000000 22.00000000
11220.00000000
0.05882353 0.00000000 0.00000000
0.00000000 0.03333333 0.00000000
0.00000000 0.00000000 0.04545455
0.22634390 0.35020859 0.25607165
0.10253476 0.35670021 0.71799690
0.01785846 0.35696861 0.71971833
0.14153495 0.35075673 0.25659998
0.01703618 0.39183491 0.26265074
0.14241539 0.31663410 0.71219399
0.22601998 0.39818773 0.71180674
0.10144198 0.30941160 0.26308508
0.22661916 0.31617326 0.71249907
0.10238912 0.39159259 0.26393547
0.01540011 0.30949974 0.26460313
0.14220146 0.39779225 0.71109840
0.22560743 0.43013678 0.27715446
0.10229420 0.27735760 0.69313715
0.01853420 0.43515769 0.69051732
0.14120903 0.27040698 0.28312745
0.01720514 0.27757576 0.69299755
0.14206744 0.43097897 0.27972145
0.22628899 0.27073820 0.28212549
0.10251981 0.43601543 0.69069411
0.01727393 0.46563401 0.30904236
0.14245141 0.24273670 0.66189984
0.22476045 0.46989434 0.66074159
0.10077033 0.23698928 0.31561377
0.22739817 0.24165360 0.66184503
0.10217088 0.46695238 0.30847632
0.01682531 0.23701249 0.31591600
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0.22581672 0.21006224 0.35763623
0.10248001 0.49936342 0.61539086
0.01890246 0.51408875 0.39970803
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0.22850069 0.52464372 0.57236206
0.10143796 0.19085008 0.40690987
0.22844731 0.19374018 0.57211988
0.10280370 0.51746821 0.39765688
0.01795185 0.19087019 0.40647663
0.14220525 0.52093454 0.56687583
0.22814356 0.51959124 0.45560879
0.10321372 0.18224216 0.51866026
0.01859983 0.52572306 0.51197202
0.14314946 0.18138089 0.46179559
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0.10200884 0.52930714 0.51164989
0.47488676 0.35002000 0.25436876
0.35104762 0.35587250 0.71998814
0.26677629 0.35765825 0.71925859
0.39172344 0.35092127 0.25387535
0.26729479 0.39139518 0.26028591
0.39358719 0.31578834 0.71408053
0.47731302 0.39790909 0.71715433
0.35116844 0.30968500 0.26199928
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0.35015844 0.39131543 0.25657327
0.26734593 0.30928476 0.26175571
0.39274516 0.39607093 0.71593109
0.47531546 0.43118394 0.26596338
0.35306097 0.27688788 0.69451116
0.26684247 0.43539722 0.69116296
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0.39377882 0.24224680 0.66265862
0.47745607 0.47075356 0.67242182
0.35142621 0.23761216 0.31426238
0.47734409 0.24200465 0.66251708
0.34979123 0.46419287 0.30230116
0.26718393 0.23699251 0.31517806
0.39300296 0.46953059 0.67156156
0.47848039 0.48678948 0.34858429
0.35199049 0.21442365 0.62108450
0.26618374 0.49852217 0.62303840
0.39290371 0.20990431 0.35706838
0.26891399 0.21380974 0.61983212
0.39403345 0.48792658 0.34604425
0.47733783 0.21007765 0.35712749
0.35347158 0.49706956 0.62480151
0.26725122 0.50914020 0.39922355
0.39316214 0.19405814 0.57254248
0.47589903 0.50851691 0.56936490
0.35165165 0.19053434 0.40796740
0.47641526 0.19390177 0.57263870
0.35268042 0.50768125 0.39757572
0.26722322 0.19068982 0.40813771
0.39503066 0.50441060 0.56874059
0.47753757 0.51209275 0.45812606
0.35199999 0.18252563 0.51938935
0.27274448 0.52655192 0.51371168
0.39279150 0.18108045 0.46338558
0.26895730 0.18239292 0.51860430
0.39295227 0.51294648 0.45554332
0.47632816 0.18120943 0.46278271
0.35426725 0.51578890 0.51513843
0.72659436 0.35046120 0.25457332
0.60144039 0.35623590 0.72309540
0.51776032 0.35659630 0.72171448
0.64269131 0.35053477 0.25441165
0.51783819 0.39114973 0.25422117
0.64344227 0.31563961 0.71372611
0.72661698 0.39670282 0.71697695
0.60052687 0.30963774 0.26387863
0.72694246 0.31545905 0.71383504
0.60178721 0.39153255 0.25387194
0.51704916 0.30977814 0.26315643
0.64296796 0.39632297 0.71876873
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0.51870809 0.43587623 0.70019116
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0.51859854 0.27668872 0.69445901
0.64428009 0.43023033 0.27119993
0.72629296 0.27043102 0.28482828
0.60159502 0.43465152 0.70057539
0.51884664 0.46337773 0.30007868
0.64336040 0.24254009 0.66316622
0.72621899 0.46771003 0.66606623
0.60105855 0.23681356 0.31556345
0.72773739 0.24214739 0.66243975
0.60259425 0.46310249 0.30175784
0.51798542 0.23751778 0.31478682
0.64481427 0.46589135 0.66716573
0.72631276 0.49105213 0.34730424
0.60167111 0.21423251 0.62158441
0.51627623 0.49270988 0.62107821
0.64248111 0.20997236 0.35735715
0.51830266 0.21423299 0.62097653
0.64435694 0.48777569 0.34696411
0.72642039 0.20966656 0.35780365
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0.72682046 0.51302719 0.57211065
0.60196552 0.19072909 0.40735953
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0.60347433 0.49717499 0.40262534
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0.60198161 0.18214036 0.51847851
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0.89201051 0.43038172 0.27826006
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0.85218349 0.43505406 0.69265748
0.76777764 0.46399429 0.30706277
0.89275423 0.24278490 0.66239255
0.97818844 0.46862877 0.65761863
0.85145347 0.23695507 0.31632857
0.97761892 0.24281575 0.66235281
0.85002000 0.46362100 0.31026848
0.76814915 0.23747501 0.31598129
0.89472154 0.46864652 0.66002401
0.97582341 0.49282023 0.35152073
0.85243652 0.21422245 0.62180262
0.76787527 0.49722618 0.62387841
0.89305455 0.20987007 0.35688963
0.76870813 0.21417098 0.62170324
0.89086493 0.49298046 0.35021317
0.97640731 0.20972911 0.35734793
0.85152296 0.49772649 0.62066813
0.76199267 0.51759458 0.39643192
0.89309421 0.19372362 0.57366061
0.97596506 0.51566946 0.56644209
0.85122629 0.19042954 0.40693540
0.97704768 0.19351963 0.57357565
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0.53493876 0.61498242 0.61432514
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0.64652078 0.58423123 0.45440314
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0.54146536 0.56083154 0.38655141
0.38451187 0.56120539 0.40409021
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0.77498387 0.56283957 0.35648798
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0.75927927 0.57584788 0.52653200
0.63747738 0.58790672 0.68825237
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0.53213468 0.51900686 0.65464137
0.82992326 0.60647701 0.43753034
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223
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228
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230
231
232
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
11
701
-1
-1
1168.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
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1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00100000
0.00000000
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
84
150
108
168
300
216
F
100
1
0
2
0.00000000
-0.02000000
15
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
100
256
16.00000000
2
0.00001000
0
0.77000000 1.25000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 101.07000000
0.00000000 0.00000000
1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
29.01724138
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
60
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
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
232
2
ion
element
atomtype
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
Ru 2
type
atomspertype
element
mass
valence
pseudopotential
208C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
24Ru 101.07000000 14.00000000 PAW_PBE Ru_pv 28Jan2005
17.00000000 0.00000000 0.00000000
0.00000000 30.00000000 0.00000000
0.00000000 0.00000000 22.00000000
11220.00000000
0.05882353 0.00000000 0.00000000
0.00000000 0.03333333 0.00000000
0.00000000 0.00000000 0.04545455
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