vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 10 25
15:18:44
No title
0
Accurate
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
2000
3
1
400.00000000
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Auto
1
0.20000000
1
F
F
1
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560
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C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
type
atomspertype
element
mass
valence
pseudopotential
290C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
190H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
40O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
30F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
18.13052280 0.00000000 0.00000000
0.00000000 18.13052280 0.00000000
0.00000000 0.00000000 18.13052280
5959.79034008
0.05515561 0.00000000 0.00000000
0.00000000 0.05515561 0.00000000
0.00000000 0.00000000 0.05515561
0.36018834 0.58499924 0.56391686
0.28489023 0.58259291 0.57081398
0.24162258 0.64455364 0.56794130
0.39808474 0.64991917 0.55699828
0.35692234 0.71595698 0.55347323
0.27717874 0.71344106 0.55750669
0.25983237 0.50255722 0.58103261
0.39167059 0.50614059 0.56619514
0.37950919 0.83440610 0.61039218
0.36667672 0.80128437 0.67862370
0.34729251 0.84459451 0.73877186
0.37602475 0.91098277 0.60327790
0.35836981 0.95381204 0.66329885
0.34165754 0.92094375 0.73037323
0.31790126 0.96902747 0.79444271
0.33141475 0.05087567 0.77351541
0.36456189 0.09823108 0.82425377
0.37812975 0.17209299 0.80546995
0.31130123 0.07748600 0.70313595
0.32575038 0.15126735 0.68401407
0.35791773 0.19894055 0.73562893
0.36122471 0.32476661 0.78472988
0.33119039 0.29114485 0.84966610
0.32603616 0.33178859 0.91530168
0.38297112 0.40073978 0.78647056
0.37779820 0.43713528 0.85332464
0.35175018 0.40253468 0.91547892
0.36354024 0.94924573 0.86342146
0.23519185 0.95607527 0.80997342
0.39928245 0.51820810 0.87251466
0.35535931 0.45428951 0.98087976
0.39992616 0.59576580 0.00248255
0.36860819 0.60067110 0.07380720
0.40122327 0.64601468 0.12556837
0.44216160 0.65491256 0.97665366
0.47333884 0.70289044 0.02900077
0.46109662 0.68823512 0.10492588
0.47424545 0.75390144 0.22662574
0.42213882 0.71666707 0.26987122
0.39620136 0.74968072 0.33553495
0.49596213 0.82211482 0.24506448
0.47118172 0.85615131 0.31083517
0.42330354 0.81816081 0.35827245
0.39988106 0.85127603 0.43711749
0.37701875 0.93364828 0.43412113
0.32996723 0.96132454 0.48971550
0.31696143 0.03661277 0.49553631
0.40465743 0.98093467 0.38089433
0.39241920 0.05656966 0.38679855
0.34993991 0.08506012 0.44483053
0.30762620 0.19575388 0.52210989
0.24003258 0.17157880 0.54741066
0.20451419 0.21049218 0.60483885
0.34368557 0.24777684 0.55836883
0.30571915 0.29272956 0.61101667
0.23734813 0.27341064 0.63361067
0.33383476 0.80925993 0.46692834
0.46567744 0.84393384 0.49398234
0.46869867 0.35314766 0.59587894
0.51472044 0.37936249 0.54289455
0.49769765 0.37479794 0.46787183
0.40633484 0.31706159 0.58097301
0.38032133 0.31140702 0.50385694
0.42793790 0.34138946 0.44686574
0.58415863 0.41303917 0.58057480
0.49964087 0.36877250 0.67288058
0.29432827 0.23040786 0.40980704
0.35673271 0.20796503 0.37053344
0.34969480 0.18469565 0.29573525
0.22011010 0.21929089 0.37476766
0.21594863 0.19878766 0.29971429
0.27942390 0.18369279 0.26013262
0.27370075 0.16445254 0.17651328
0.19560196 0.18493982 0.14464419
0.14532420 0.12867021 0.12634356
0.07670523 0.14623634 0.09349242
0.17612762 0.25908662 0.13226946
0.10697674 0.27675032 0.10022351
0.05724814 0.22028434 0.08069811
0.97881315 0.21148182 0.96737529
0.04448357 0.21027304 0.92400595
0.04377155 0.17839624 0.85263786
0.91031149 0.18418002 0.93642690
0.91218145 0.15270880 0.86538426
0.97645182 0.14715686 0.82580139
0.28680455 0.08141808 0.16561515
0.33317363 0.20785450 0.13441483
0.84824683 0.11844520 0.82053677
0.96190228 0.10517490 0.75208787
0.83965832 0.04757689 0.68873815
0.87518170 0.02616144 0.62258237
0.83406474 0.99044947 0.56626865
0.76565095 0.03208497 0.69901470
0.72549864 0.99549737 0.64477872
0.75876194 0.97430404 0.57831809
0.75295953 0.89000414 0.46435755
0.82966099 0.88080840 0.46772780
0.86693962 0.84508289 0.40911516
0.71307587 0.85802563 0.40597253
0.74988345 0.82211585 0.34810655
0.82693243 0.81807757 0.34788185
0.86841144 0.78274862 0.28078218
0.82467204 0.79815434 0.20808904
0.84355979 0.76262375 0.14118809
0.80289951 0.77783453 0.07629822
0.76668916 0.84822350 0.20930602
0.72647873 0.86323698 0.14494740
0.74415251 0.82823693 0.07869618
0.74310997 0.84194719 0.94076529
0.81370270 0.87356876 0.93650782
0.85174852 0.87380112 0.86886731
0.71220543 0.80850422 0.87856263
0.75020216 0.80841943 0.81146539
0.81954150 0.84171410 0.80630921
0.94520967 0.81771193 0.27444985
0.87670514 0.69910864 0.29392974
0.34878554 0.52345353 0.42884049
0.39645621 0.57002746 0.39390246
0.38413890 0.64401906 0.38973801
0.28510739 0.54813420 0.46271244
0.26765004 0.62443527 0.45778442
0.31637308 0.67254439 0.42054285
0.46214362 0.52606207 0.36193927
0.37747876 0.44378893 0.42336791
0.17864706 0.73165088 0.46742465
0.19935229 0.75728900 0.39752817
0.17447142 0.82701406 0.37287545
0.13718110 0.77780471 0.51462398
0.11153149 0.84713983 0.48988470
0.12750951 0.87080872 0.41830495
0.09462882 0.94542408 0.38748588
0.06659024 0.99860355 0.44927946
0.01473940 0.05269279 0.42935798
0.98940655 0.10433671 0.48089686
0.09196906 0.99497395 0.52251439
0.06560745 0.04699565 0.57517364
0.01546485 0.10305376 0.55328597
0.97249962 0.23310748 0.56701701
0.01041106 0.24888313 0.49975033
0.99007311 0.31151888 0.45653047
0.91768709 0.28347613 0.59332840
0.89951369 0.34329256 0.54857908
0.93264807 0.35499783 0.48136976
0.02697607 0.92899618 0.33762615
0.15371496 0.98583078 0.34150887
0.83996685 0.40297236 0.56194208
0.89536032 0.42156150 0.44185272
0.77296144 0.50348947 0.47381414
0.76711457 0.53561067 0.40318881
0.70314639 0.57635840 0.38463849
0.72226861 0.52220015 0.52841825
0.65933505 0.56297728 0.51042955
0.64684919 0.58499024 0.43714179
0.57457640 0.69330653 0.38115949
0.62051250 0.70915537 0.32154219
0.61256061 0.77702753 0.28384943
0.52611193 0.74653429 0.40694203
0.51994644 0.81547375 0.37220028
0.55948918 0.82944534 0.30768983
0.54683803 0.90234858 0.26005575
0.54866493 0.97455213 0.30487584
0.57985460 0.03631371 0.27201272
0.56619709 0.10614314 0.30049843
0.51286313 0.98103743 0.37300417
0.49873968 0.05133251 0.40213311
0.52240380 0.11452408 0.36356465
0.49294937 0.24390210 0.32581814
0.55069176 0.25316825 0.27558959
0.54124156 0.29805560 0.21343594
0.42624106 0.28315775 0.31504028
0.41727408 0.32778587 0.25290454
0.47443105 0.33477411 0.20186660
0.60797588 0.90403150 0.20189818
0.46924813 0.90052944 0.21806357
0.06203332 0.30533573 0.71309900
0.13020234 0.30567712 0.68113392
0.15133102 0.36086688 0.63344940
0.01044276 0.35849861 0.70112996
0.02727825 0.41434751 0.65234581
0.09806471 0.41582650 0.61666816
0.17465380 0.23625963 0.70745640
0.05357785 0.23940517 0.76149140
0.98842692 0.49161478 0.55884156
0.02358661 0.43918432 0.51552926
0.05055286 0.45797697 0.44786419
0.97339274 0.56134649 0.53125880
0.00015038 0.58035776 0.46195146
0.04276504 0.52899513 0.42249099
0.07981410 0.54973753 0.35137929
0.08549380 0.63198776 0.34540259
0.10224788 0.66261734 0.27795811
0.10908384 0.73752953 0.27122370
0.07465331 0.67682161 0.40732597
0.07994970 0.75264210 0.40015608
0.09879047 0.78270931 0.33227335
0.12640706 0.87362103 0.24441287
0.18833754 0.83539370 0.21221077
0.20232947 0.84208418 0.13572339
0.08248358 0.91909341 0.20083388
0.09909772 0.92440249 0.12816581
0.15625686 0.88641169 0.09580969
0.03574457 0.51933582 0.28613897
0.15788978 0.51755553 0.35131844
0.06035210 0.97087273 0.07152932
0.15861429 0.90421696 0.01250872
0.08211198 0.00254512 0.93295128
0.10952542 0.98468045 0.86245545
0.09256327 0.03138872 0.80192383
0.03647536 0.06053661 0.94298509
0.02087072 0.10665623 0.88817845
0.05007394 0.09503198 0.81483111
0.07877984 0.15728177 0.68256469
0.13412253 0.10570395 0.66452587
0.17108967 0.11072368 0.59478466
0.06401685 0.21614799 0.63308686
0.10189874 0.22277579 0.56538172
0.15372862 0.17009880 0.54426363
0.19276850 0.17708679 0.46457713
0.21885529 0.26594033 0.44836477
0.25404308 0.29128279 0.37747609
0.26448590 0.36459157 0.36415467
0.20359723 0.32019233 0.50127509
0.21767962 0.39548062 0.48503060
0.24589314 0.41638206 0.41568207
0.30141114 0.49841233 0.32679620
0.35751554 0.44677906 0.31451593
0.40240606 0.45260872 0.25245434
0.28747842 0.55315258 0.27434553
0.33110304 0.55751213 0.21095311
0.38950690 0.50798466 0.20071390
0.25778959 0.11803262 0.45547830
0.13385437 0.15341832 0.40696745
0.68582747 0.44958571 0.83672857
0.71147495 0.37826574 0.84326323
0.78207799 0.36223747 0.86592731
0.72975469 0.51022611 0.85192710
0.80248607 0.49643677 0.87821447
0.82904389 0.42176894 0.88410099
0.64993844 0.32374142 0.82234583
0.60487250 0.44841338 0.81188713
0.92780299 0.53696836 0.88033875
0.93915903 0.48778935 0.82255553
0.00932669 0.46319840 0.80692474
0.98740367 0.56395908 0.92071173
0.05808552 0.53962112 0.90431851
0.06843563 0.48800706 0.84825522
0.14433622 0.45928562 0.83173870
0.19839745 0.48692689 0.89230683
0.24948045 0.54455473 0.87991579
0.30482847 0.55846684 0.93270211
0.19736375 0.45111254 0.96024847
0.25080877 0.46581128 0.01282729
0.30746796 0.51536779 0.99790656
0.44784717 0.51525535 0.01866141
0.47372572 0.44678177 0.98786641
0.54759802 0.44223373 0.95944683
0.49494525 0.57727471 0.01816024
0.56346106 0.57155873 0.98503572
0.59062968 0.50584780 0.96044586
0.16623435 0.48413236 0.75370874
0.14317472 0.37427352 0.83425684
0.62101834 0.63377816 0.97247091
0.67197840 0.51613759 0.93379926
0.76032945 0.64200280 0.91435160
0.80795348 0.61787123 0.85645661
0.87171016 0.66096838 0.83705435
0.77590812 0.70810877 0.95027038
0.83934040 0.74919842 0.93264600
0.88705606 0.72703555 0.87594071
0.02742857 0.74133024 0.83741781
0.03123105 0.67156105 0.80472102
0.09905507 0.64653529 0.77419996
0.09346899 0.78217461 0.84807975
0.16102204 0.75733827 0.81766740
0.16303076 0.69209459 0.77675890
0.23468114 0.66968742 0.73204535
0.30877856 0.67685607 0.77172367
0.37062861 0.65172233 0.73256868
0.44066012 0.65928110 0.76061236
0.31724754 0.70812642 0.84122746
0.38946411 0.71517328 0.87100451
0.45138504 0.68961366 0.82960817
0.58068958 0.65220797 0.80833383
0.55274433 0.59428283 0.76545337
0.59849395 0.55680217 0.71580255
0.65593474 0.67076524 0.80298053
0.70181384 0.63254143 0.75329402
0.67275578 0.57597983 0.70955027
0.23032397 0.58978679 0.70418762
0.23973258 0.72070842 0.66680666
0.18176583 0.64069131 0.57373059
0.45811537 0.65063866 0.55463411
0.24486848 0.76398634 0.55282237
0.33660805 0.81909706 0.79216268
0.37203824 0.74176633 0.68475066
0.38717073 0.93702716 0.55033951
0.35808913 0.01337925 0.65825258
0.40455518 0.20862283 0.84513847
0.37989408 0.07777735 0.87860232
0.28422860 0.04096378 0.66355355
0.31225688 0.17130446 0.62891079
0.30172796 0.30778621 0.96475608
0.31247893 0.23417937 0.84819164
0.40254338 0.42885993 0.73703020
0.38011958 0.64846263 0.18124237
0.31847506 0.56979167 0.08764640
0.45074893 0.66343289 0.91800273
0.50602488 0.75023933 0.01174547
0.35602527 0.72226093 0.36768134
0.40202215 0.66263105 0.25360127
0.53362688 0.85048349 0.20772927
0.48929341 0.91079579 0.32430896
0.28127284 0.05737111 0.53931205
0.30333914 0.92358232 0.52806802
0.43474257 0.95950784 0.33463684
0.41613281 0.09385212 0.34611114
0.15226046 0.19113663 0.62700876
0.21492631 0.12227757 0.52370416
0.40289781 0.25231223 0.54883532
0.33094268 0.34322592 0.63286966
0.20324148 0.96933504 0.76075284
0.21747640 0.99103199 0.85542679
0.34700829 0.98438542 0.90925768
0.22636265 0.89822503 0.82438028
0.42193668 0.95760899 0.85177783
0.35421054 0.89156305 0.87782414
0.20946525 0.30651937 0.67431799
0.32895405 0.39623333 0.57625162
0.53593839 0.39557130 0.42637699
0.37820019 0.29014610 0.62538798
0.41171168 0.33960911 0.38963637
0.39856689 0.16745986 0.26533070
0.41067195 0.20832956 0.39701834
0.16901572 0.22752951 0.40577127
0.16221716 0.19544897 0.27229470
0.03901618 0.10228824 0.07779275
0.15922896 0.07129102 0.13773971
0.21427930 0.30302760 0.14731336
0.09224365 0.33421112 0.09059911
0.09176133 0.17787946 0.82106412
0.09531844 0.23387514 0.94585541
0.85880636 0.18800967 0.96718082
0.86029215 0.97639969 0.51414557
0.93398620 0.03685767 0.61496611
0.73866761 0.04867886 0.75004435
0.66753612 0.98326566 0.65411991
0.92648900 0.83822553 0.41133740
0.86035915 0.90022931 0.51535848
0.65294399 0.86083932 0.40595228
0.71830951 0.79713477 0.30345073
0.81708132 0.75052702 0.02484703
0.88936943 0.72373138 0.13949493
0.75270132 0.87594020 0.26051976
0.68111043 0.90243585 0.14652264
0.90627958 0.89889107 0.86502113
0.83904478 0.89768807 0.98537597
0.65818772 0.78250893 0.88245790
0.72572245 0.78227966 0.76315513
0.32426537 0.26680152 0.14234041
0.32992071 0.19477694 0.07588139
0.28393529 0.06831626 0.10699190
0.38747648 0.19286174 0.15539680
0.24460463 0.05042311 0.19514723
0.34105093 0.06671751 0.18678247
0.84836487 0.84305078 0.75351569
0.60965960 0.42304790 0.70568860
0.42472880 0.67993416 0.36451460
0.24944559 0.51023467 0.49236012
0.30181082 0.73081959 0.41467498
0.19148265 0.84733262 0.31880729
0.23456589 0.72358299 0.36211770
0.12489447 0.75985672 0.57043647
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