vasp
6.1.1
19Jun20 (build Jun 25 2020 02:42:34) complex parallel
Lin64
2021 04 26
22:07:51
Si81N2O160 LSDA+U 7.9eV (GPU 4cores)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
100
2
1
400.00000000
1.11000000 0.73000000 0.75000000
Auto
1
0.20000000
1
2
F
T
4
Normal (blocked Davidson)
60
1
T
2
-1 1 0
0.00000000 7.90000000 7.90000000
0.00000000 0.00000000 0.00000000
0.00001000
1
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1
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234
235
236
237
238
239
240
241
242
243
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Si81N2O160 LSDA+U 7.9eV (GPU 4cores)
F
normal
400.00000000
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38
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776
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F
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60
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400.00000000
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F
F
T
F
F
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F
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4
4
-1
T
F
F
F
F
F
3
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T
T
F
0
T
2
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F
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2
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243
3
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
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
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
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
N 3
N 3
type
atomspertype
element
mass
valence
pseudopotential
81Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
160O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
14.50348973 0.00000000 0.00000000
-7.25174486 12.56039055 0.00000000
0.00000000 0.00000000 16.20897024
2952.77992871
0.06894892 0.03980768 0.00000000
0.00000000 0.07961536 0.00000000
0.00000000 0.00000000 0.06169423
0.15492029 0.99970790 0.11079870
0.00003745 0.15546743 0.22243334
0.17759453 0.17778002 0.99996193
0.15452950 0.99914925 0.44448798
0.99993841 0.15557954 0.55555833
0.17794178 0.17762784 0.33350673
0.15543920 0.99996575 0.77782702
0.99988345 0.15552881 0.88881108
0.17763592 0.17775890 0.66668257
0.15531208 0.33326823 0.11110571
0.00000173 0.48882186 0.22223197
0.17781791 0.51116760 0.00006260
0.15566859 0.33334656 0.44448995
0.00136687 0.48928060 0.55603404
0.17789665 0.51121771 0.33334409
0.15549151 0.33335378 0.77778736
0.00017049 0.48901343 0.88886077
0.17855950 0.51116384 0.66652830
0.15551551 0.66670669 0.11119304
0.99984462 0.82206948 0.22218283
0.17820276 0.84466951 0.00003748
0.15562825 0.66676705 0.44448765
0.99947166 0.82176164 0.55541320
0.17776466 0.84443118 0.33331126
0.15563509 0.66665947 0.77746032
0.00029816 0.82318529 0.88982184
0.17773381 0.84452377 0.66642202
0.48892116 0.00008694 0.11109392
0.33288523 0.15490130 0.22192005
0.51115634 0.17784341 0.99994810
0.48887105 0.00011535 0.44435929
0.33159655 0.15445504 0.55505397
0.51007086 0.17668714 0.33238306
0.48847866 0.00047053 0.77705590
0.33319197 0.15552542 0.88906355
0.51061318 0.17810292 0.66553262
0.48876449 0.33327307 0.11100844
0.33327397 0.48919881 0.22188493
0.51126987 0.51132484 0.99991674
0.48416222 0.33024124 0.44284299
0.33370174 0.48884654 0.55557449
0.51054014 0.51084627 0.33324134
0.48862629 0.33318207 0.77795586
0.33335291 0.48893837 0.88889212
0.51119629 0.51095977 0.66666464
0.48868084 0.66686771 0.11099653
0.33334599 0.82217928 0.22223193
0.51136372 0.84483150 0.99976260
0.48887683 0.66668355 0.44449845
0.33346393 0.82237894 0.55550284
0.51110389 0.84449681 0.33333814
0.48893894 0.66668552 0.77770732
0.33354137 0.82243763 0.88853823
0.51125188 0.84460009 0.66657165
0.82198643 0.00018712 0.11132474
0.66673886 0.15563822 0.22221734
0.84422076 0.17772950 0.99986429
0.82215870 0.00008522 0.44445037
0.66663150 0.15552232 0.55553967
0.84482097 0.17830938 0.33368871
0.82215319 0.00003086 0.77768879
0.66665567 0.15595536 0.88855658
0.84444029 0.17787146 0.66661851
0.82222779 0.33332198 0.11103003
0.66642369 0.48860235 0.22244617
0.84452801 0.51122285 0.00002198
0.82266674 0.33380264 0.44496140
0.66949734 0.48974970 0.55641741
0.84444616 0.51106450 0.33337064
0.82256431 0.33385897 0.77764564
0.66677652 0.48898120 0.88875679
0.84936141 0.51460612 0.66810490
0.82193568 0.66657370 0.11131234
0.66652333 0.82212217 0.22228787
0.84468010 0.84488413 0.00026895
0.82186721 0.66641611 0.44428366
0.66675546 0.82225603 0.55556601
0.84442545 0.84451646 0.33332045
0.82317781 0.66753409 0.77884307
0.66688397 0.82223462 0.88884163
0.84456046 0.84445856 0.66670097
0.13755401 0.09046640 0.07153743
0.24175441 0.04715127 0.18263983
0.28593317 0.19469209 0.29398752
0.04741861 0.24246659 0.15063410
0.09081731 0.13811137 0.26175053
0.19493255 0.28583505 0.03936425
0.13807913 0.09054610 0.40529586
0.24041361 0.04532431 0.51721291
0.28565961 0.19509117 0.62721158
0.04745947 0.24259783 0.48375736
0.09063260 0.13817351 0.59489562
0.19527077 0.28579343 0.37275481
0.13806171 0.09068713 0.73841999
0.24248188 0.04750508 0.84959486
0.28579321 0.19503315 0.96092177
0.04738541 0.24265796 0.81712269
0.09073337 0.13832705 0.92809251
0.19512525 0.28588068 0.70605718
0.13784262 0.42390933 0.07170577
0.24256882 0.38098893 0.18268746
0.28597679 0.52861530 0.29390846
0.04740980 0.57601830 0.15057504
0.09077104 0.47153048 0.26162396
0.19514019 0.61919858 0.03951295
0.13842878 0.42413778 0.40507254
0.24262945 0.38084443 0.51636422
0.28708569 0.52851878 0.62796507
0.04762798 0.57601114 0.48398349
0.09252401 0.47132185 0.59389118
0.19518447 0.61929612 0.37270431
0.13822511 0.42411418 0.73832583
0.24258375 0.38088185 0.84951476
0.28592390 0.52845309 0.96073335
0.04768430 0.57611616 0.81715062
0.09087112 0.47169120 0.92825700
0.19525009 0.61908871 0.70574354
0.13847302 0.75758479 0.07176006
0.24254356 0.71411941 0.18294386
0.28589914 0.86182459 0.29398828
0.04696610 0.90879121 0.15015937
0.09075446 0.80493451 0.26152697
0.19534400 0.95274368 0.03926910
0.13810752 0.75736755 0.40507722
0.24273119 0.71424461 0.51619430
0.28592845 0.86192062 0.62723037
0.04592822 0.90799846 0.48296605
0.09076885 0.80504219 0.59451636
0.19498672 0.95246227 0.37272836
0.13811370 0.75724471 0.73800930
0.24285143 0.71433369 0.84911585
0.28608695 0.86182794 0.96046807
0.04736831 0.90928390 0.81737278
0.09093062 0.80521233 0.92849006
0.19490175 0.95238516 0.70607822
0.47154704 0.09081675 0.07174057
0.57606490 0.04749862 0.18284096
0.61886753 0.19526190 0.29372776
0.38079099 0.24240599 0.15049888
0.42300420 0.13592695 0.26063529
0.52844973 0.28590616 0.03928083
0.47155962 0.09097786 0.40500508
0.57603474 0.04742218 0.51598290
0.61895221 0.19449694 0.62745585
0.37445773 0.23960334 0.48128914
0.42336832 0.13833731 0.59376903
0.52480355 0.28497442 0.36983500
0.47030703 0.09031706 0.73705260
0.57572993 0.04841021 0.84870741
0.61924577 0.19529859 0.96054703
0.38049686 0.24284427 0.81752484
0.42402413 0.13819446 0.92824935
0.52796499 0.28544895 0.70637033
0.47153614 0.42403713 0.07153620
0.57591635 0.38072869 0.18265564
0.61873424 0.52754935 0.29453771
0.38033152 0.57631116 0.15016437
0.42448831 0.47226962 0.26078413
0.52842499 0.61925409 0.03946003
0.46868914 0.42291493 0.40460155
0.61971200 0.52823431 0.62759823
0.38077104 0.57596820 0.48387027
0.42474974 0.47142336 0.59444427
0.52836101 0.61903585 0.37277595
0.47140697 0.42398886 0.73839964
0.57580411 0.38088260 0.84961767
0.61942603 0.52896192 0.96037355
0.38086898 0.57603911 0.81716820
0.42415919 0.47168755 0.92819932
0.52854647 0.61907516 0.70595085
0.47168496 0.75772279 0.07146768
0.57557719 0.71415719 0.18290715
0.61926164 0.86188439 0.29408689
0.38090138 0.90924688 0.15048558
0.42405097 0.80472544 0.26156406
0.52862430 0.95285077 0.03923476
0.47161168 0.75751455 0.40516263
0.57591347 0.71415059 0.51628753
0.61940401 0.86188671 0.62736029
0.42427951 0.80503518 0.59471699
0.52830246 0.95266070 0.37245699
0.47159177 0.75736060 0.73822156
0.57607301 0.71414685 0.84944447
0.61948118 0.86207792 0.96048279
0.38078070 0.90957908 0.81687850
0.42440702 0.80527266 0.92791652
0.52845473 0.95262163 0.70583832
0.80465551 0.09083932 0.07177419
0.90909710 0.04749235 0.18306133
0.95266924 0.19527793 0.29412519
0.71415262 0.24258485 0.15041382
0.75760305 0.13887166 0.26203615
0.86180212 0.28588466 0.03926652
0.80496111 0.09098886 0.40525292
0.90916479 0.04745246 0.51625257
0.95260693 0.19525450 0.62735277
0.71450396 0.24261404 0.48380413
0.75749842 0.13820076 0.59479906
0.86273371 0.28653505 0.37330806
0.80479187 0.09076792 0.73835422
0.90919087 0.04745791 0.84943050
0.95229670 0.19500779 0.96052918
0.71440751 0.24348921 0.81714559
0.75712657 0.13820349 0.92808944
0.86177031 0.28596279 0.70593835
0.80485944 0.42402327 0.07167028
0.90927204 0.38078259 0.18280126
0.95249133 0.52828729 0.29405549
0.71386274 0.57607812 0.15093788
0.75729269 0.47127982 0.26166686
0.86163168 0.61904862 0.03968954
0.80483954 0.42416648 0.40531174
0.90918943 0.38161182 0.51716812
0.95705975 0.52993052 0.62945488
0.71320139 0.57510942 0.48298757
0.76508775 0.47979579 0.59500383
0.86186051 0.61930944 0.37253494
0.80616412 0.42524489 0.73828494
0.90960874 0.38090291 0.84944708
0.95259635 0.52861819 0.96054151
0.71451813 0.57564765 0.81666496
0.75742242 0.47166529 0.92831543
0.86698070 0.62211823 0.70865524
0.80486495 0.75739114 0.07171570
0.90900564 0.71389701 0.18304865
0.95248928 0.86191084 0.29387306
0.71395475 0.90928443 0.15062175
0.75721248 0.80465498 0.26163490
0.86149575 0.95270957 0.03962702
0.80485235 0.75743398 0.40508426
0.90823640 0.71340822 0.51662100
0.95266299 0.86188253 0.62730135
0.71408263 0.90921204 0.48373139
0.75746555 0.80481247 0.59493240
0.86166668 0.95260092 0.37262926
0.80508860 0.75728072 0.73838765
0.90816412 0.71498535 0.85189594
0.95364052 0.86361105 0.96156301
0.71415185 0.90917721 0.81700671
0.75781127 0.80515297 0.92829089
0.86182760 0.95252057 0.70602841
0.57501552 0.36671011 0.52164277
0.38077804 0.90939339 0.48369956
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