vasp
6.4.1
05Apr23 (build Apr 16 2023 22:14:57) gamma-only parallel
Lin64
2025 08 17
08:00:35
Opt_BPADATPEQ3_4Nmol-1
0
Accurate
Normal (blocked Davidson)
F
1
2
1
300
10
2
0.00001000
-0.02000000
100
2
1
400.00000000
0.77000000 0.32000000 0.75000000 0.73000000
F
1
0.20000000
1
F
F
F
1
23.45911924 0.00000000 0.00000000
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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
N 3
N 3
N 3
N 3
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
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
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
type
atomspertype
element
mass
valence
pseudopotential
588C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
392H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
24N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
23.45911924 0.00000000 0.00000000
0.00000000 23.45911924 0.00000000
0.00000000 0.00000000 23.45911924
12910.26355472
0.04262735 0.00000000 0.00000000
0.00000000 0.04262735 0.00000000
0.00000000 0.00000000 0.04262735
0.73264712 0.28225065 0.20785432
0.73099628 0.33136323 0.17593402
0.76364688 0.37850720 0.18908884
0.76638675 0.27721510 0.25636630
0.79779381 0.32639949 0.27463320
0.79804382 0.37653625 0.23931813
0.68852806 0.32400399 0.12573499
0.69217814 0.23709822 0.18126012
0.89390825 0.31340040 0.32829440
0.92497514 0.32245662 0.27841344
0.98439405 0.31273155 0.27763191
0.92240125 0.29316477 0.37741126
0.98170733 0.28410080 0.37683320
0.01288405 0.29419294 0.32751205
0.07924720 0.28591562 0.32756150
0.09754977 0.22956000 0.35785111
0.10740398 0.22948943 0.41693613
0.12758023 0.17975253 0.44427104
0.10639545 0.17937274 0.32618635
0.12710568 0.12964442 0.35350290
0.13756403 0.12993220 0.41257773
0.22245874 0.06666415 0.43565104
0.24366171 0.03073395 0.39030587
0.30250541 0.01385686 0.38997270
0.26144485 0.08964118 0.47620703
0.31812675 0.07196926 0.47368231
0.33719604 0.03335009 0.43387163
0.10634314 0.33616636 0.35967151
0.10136679 0.28558779 0.26601126
0.36778718 0.08914503 0.51386981
0.40074049 0.01803732 0.44611346
0.47837801 0.05252990 0.52677016
0.50369887 0.00061916 0.54164437
0.55312324 0.00022318 0.57531107
0.50659641 0.10397413 0.54096012
0.55677251 0.10288382 0.57204405
0.57781111 0.05170895 0.59267183
0.68005475 0.07384472 0.60451479
0.72545252 0.09473561 0.63764508
0.77611775 0.11250286 0.61118746
0.68451867 0.07275434 0.54517059
0.73493320 0.09079308 0.51863667
0.78122795 0.10959608 0.55169931
0.84952638 0.08268507 0.47856744
0.89685765 0.08873336 0.44273062
0.90766893 0.04753503 0.40085820
0.81385720 0.03564566 0.47302167
0.82426520 0.99479488 0.43119310
0.87113648 0.00050081 0.39520109
0.02437502 0.77071556 0.74867487
0.07742089 0.79573579 0.74977050
0.08869082 0.84632717 0.72271351
0.97911432 0.79413761 0.71819565
0.98927482 0.84610930 0.68861690
0.04426710 0.87257521 0.69208895
0.11892063 0.75939745 0.78544450
0.02525355 0.71553354 0.78498228
0.88478794 0.85091602 0.66012947
0.86398163 0.83436546 0.71333678
0.80573276 0.82116553 0.71952883
0.84933121 0.84892945 0.61236629
0.79051035 0.83608653 0.61820163
0.76833096 0.82465645 0.67204862
0.70315746 0.81490925 0.68185361
0.66713418 0.81067276 0.62600090
0.65625916 0.75725620 0.60144042
0.61136288 0.75120457 0.56207073
0.64027269 0.85963624 0.60390251
0.59594616 0.85388077 0.56335480
0.57761120 0.79854887 0.54711696
0.51033136 0.83110783 0.46673586
0.51614441 0.89138003 0.47646902
0.50587233 0.93030353 0.43101640
0.49195634 0.81123225 0.41258336
0.48211025 0.85067970 0.37053928
0.48996504 0.90810376 0.37896261
0.67951445 0.86537540 0.71674031
0.69564902 0.75972256 0.71602046
0.46327488 0.83949883 0.30892280
0.47841862 0.94030450 0.32303492
0.44884945 0.90741997 0.21764915
0.42692928 0.86403046 0.18301268
0.41298013 0.87573231 0.12654454
0.45781843 0.96157888 0.19537302
0.44538285 0.97263714 0.13897018
0.42105019 0.93024457 0.10494915
0.42764406 0.00017901 0.02941831
0.42387746 0.04612711 0.06778012
0.44609135 0.09946731 0.05279591
0.45294049 0.00769270 0.97622711
0.47354408 0.06130130 0.96039226
0.46986481 0.10743169 0.99841490
0.53499227 0.18975135 0.01991058
0.55797164 0.15747093 0.06457117
0.59961972 0.18177964 0.10064036
0.55309564 0.24580063 0.01158827
0.59416021 0.27002455 0.04736116
0.61793417 0.23806408 0.09165161
0.51956804 0.78259873 0.75040878
0.53144208 0.75063144 0.79815247
0.49022127 0.71950748 0.82625133
0.46536896 0.78614560 0.72775140
0.42069891 0.75617911 0.75591891
0.43342176 0.72185189 0.80519740
0.59545645 0.75579458 0.81303513
0.57474346 0.81163893 0.72887856
0.35746985 0.81356461 0.69837420
0.31722498 0.81866249 0.65441441
0.31903443 0.86626603 0.61817529
0.39660544 0.85745873 0.70833318
0.39887636 0.90418868 0.67208884
0.36214314 0.90753394 0.62563103
0.36928509 0.95631387 0.58299027
0.31312728 0.98842481 0.57392479
0.27349852 0.96753589 0.53500003
0.22511633 0.99922184 0.52184422
0.30277194 0.03994958 0.60288785
0.25455038 0.07227208 0.58917450
0.21631217 0.05244565 0.54736775
0.12885085 0.10072588 0.58012631
0.07364098 0.07434418 0.58520587
0.03724352 0.08922434 0.63158735
0.14750959 0.13983846 0.62205386
0.11097577 0.15223702 0.66654021
0.05735125 0.12866559 0.67065810
0.38945078 0.93055289 0.52600761
0.41446134 0.99816686 0.60492015
0.12138773 0.19294995 0.71718683
0.02658612 0.15273946 0.72390167
0.05764916 0.22680045 0.80769170
0.10221083 0.25779696 0.83209306
0.09264596 0.29062751 0.88149861
0.00423580 0.22633800 0.83379763
0.99437008 0.25973007 0.88239867
0.03840690 0.29301160 0.90543455
0.06591188 0.38267281 0.95679028
0.05554296 0.42868618 0.91941363
0.09199014 0.47690819 0.92010983
0.11213450 0.38521197 0.99465291
0.14823917 0.43323697 0.99512764
0.13784325 0.47923967 0.95834109
0.15224479 0.57805406 0.92326548
0.18880622 0.61878832 0.89896608
0.16683388 0.66167892 0.86350864
0.09370361 0.58063540 0.91275650
0.07175717 0.62148507 0.87504321
0.10862939 0.66302645 0.85058686
0.86376852 0.87807972 0.16615586
0.90039474 0.83294244 0.16178614
0.95258126 0.83732824 0.13542994
0.87544444 0.93041246 0.14194888
0.92895506 0.93715556 0.11300232
0.96769462 0.89002901 0.11074377
0.87454031 0.78025858 0.19139769
0.81040460 0.86011129 0.20095516
0.92697486 0.04672785 0.11265483
0.87122182 0.05280847 0.13413690
0.85173483 0.10640060 0.15023229
0.96455051 0.09393754 0.11413696
0.94419235 0.14733975 0.13027962
0.88692993 0.15396356 0.14362354
0.86183129 0.21257926 0.15279456
0.90669617 0.26053065 0.14221939
0.90105029 0.31199667 0.17139898
0.93901083 0.35748134 0.16091909
0.95145644 0.25344725 0.10270318
0.98937246 0.29916646 0.09196827
0.98250069 0.35142198 0.12043291
0.06103858 0.41639757 0.15583763
0.07136509 0.37686769 0.20098530
0.10844927 0.39258425 0.24718242
0.08831435 0.47052741 0.15695909
0.12368487 0.48310112 0.20242427
0.13268044 0.44581152 0.24618778
0.83951396 0.21600945 0.21417492
0.81225546 0.22084360 0.10993904
0.15803277 0.53811905 0.21282481
0.17330891 0.47303074 0.29075523
0.22935276 0.57439428 0.29552227
0.24408676 0.62350584 0.26501560
0.28053878 0.66432436 0.28913776
0.25218732 0.56503395 0.34997474
0.28975693 0.60554901 0.37400954
0.30355557 0.65562585 0.34345023
0.31013886 0.75025316 0.39144639
0.32815246 0.80611068 0.37924957
0.29742084 0.85298577 0.40052936
0.26161326 0.74153844 0.42473940
0.23055415 0.78846105 0.44561079
0.24843937 0.84422075 0.43340119
0.16343049 0.90827020 0.41982492
0.14854179 0.96532689 0.40938670
0.10015888 0.97828428 0.37639195
0.12984152 0.86431685 0.39688050
0.08158915 0.87744949 0.36353193
0.06676776 0.93431969 0.35346383
0.50347074 0.45184065 0.45843836
0.55764022 0.42914670 0.45595988
0.60151401 0.44930097 0.48952667
0.48993581 0.49797730 0.49292583
0.53408906 0.52277523 0.52578833
0.59033300 0.49728740 0.52509105
0.55930279 0.37990799 0.41181328
0.46371763 0.41862139 0.41780359
0.48806757 0.56568380 0.61475492
0.45272392 0.51751167 0.62105519
0.42188499 0.50945589 0.67283112
0.49152265 0.60569237 0.65911941
0.46100566 0.59769385 0.70988583
0.42693719 0.54967401 0.71744963
0.39525552 0.54117228 0.77552763
0.33084389 0.55160582 0.77033984
0.29524312 0.51010432 0.74647789
0.23603005 0.51551857 0.75178637
0.30748336 0.60124538 0.79338568
0.24854097 0.60669488 0.79835290
0.21296955 0.56242114 0.78054728
0.11990345 0.60371981 0.75106311
0.15025498 0.64546559 0.71763750
0.11877469 0.68377387 0.68210554
0.06004931 0.59955845 0.74650531
0.03206999 0.63705948 0.71233358
0.05949469 0.67917533 0.68259609
0.41884133 0.58319258 0.81982373
0.40483492 0.48064301 0.79782047
0.96753789 0.64031680 0.70165400
0.01432942 0.71629898 0.65141271
0.90048539 0.70927379 0.64107446
0.85129973 0.67820473 0.65464155
0.79812170 0.69791704 0.63728347
0.89675654 0.75758298 0.60649791
0.84343166 0.77535400 0.58660464
0.79409557 0.74728902 0.60468348
0.71972830 0.74274199 0.53373451
0.74198198 0.68979142 0.51872800
0.72696531 0.66508386 0.46675170
0.68184246 0.77057373 0.49776585
0.66661641 0.74593665 0.44593183
0.68968456 0.69391520 0.42993318
0.70808360 0.70182474 0.32979733
0.75080778 0.67421245 0.29898691
0.78602466 0.70520144 0.26203627
0.69780951 0.76024484 0.32149668
0.73247006 0.79142500 0.28397352
0.77832511 0.76417411 0.25588640
0.99666217 0.78947437 0.87857573
0.03495165 0.74858742 0.86315607
0.01907675 0.69371524 0.85225281
0.94042119 0.77658404 0.89056900
0.92343583 0.71824838 0.88620368
0.96291021 0.67732548 0.86472138
0.09471939 0.77458765 0.85811751
0.02694813 0.84811152 0.88057713
0.82329750 0.74806427 0.90198175
0.82273479 0.78498652 0.85581228
0.78331833 0.82962926 0.85391582
0.78470085 0.75606499 0.94727447
0.74569147 0.80123362 0.94562677
0.74482997 0.83777253 0.89876919
0.70152460 0.88701822 0.89551961
0.64817694 0.87397452 0.93171476
0.62931344 0.91450486 0.97083322
0.57698599 0.90733397 0.99840173
0.61711539 0.82341416 0.92372064
0.56353559 0.81663949 0.95062749
0.54248280 0.86024950 0.98589345
0.46887266 0.80128092 0.03869019
0.46350308 0.79810310 0.09994411
0.44172201 0.74802980 0.12585424
0.45691540 0.75248780 0.00510672
0.43611120 0.70433116 0.03297882
0.42788153 0.70285829 0.09117131
0.68372721 0.89489565 0.83311541
0.72841187 0.94311834 0.91689822
0.41799170 0.64652512 0.00679861
0.40233258 0.64466577 0.10881277
0.37175918 0.54927551 0.05113721
0.37243515 0.52038096 0.99902726
0.35122895 0.46475031 0.99550237
0.34915099 0.52228129 0.09975670
0.32977068 0.46581246 0.09623360
0.33073029 0.43726334 0.04397431
0.34204798 0.33886061 0.07951097
0.40202797 0.33912397 0.07988245
0.43181758 0.30431993 0.11863137
0.31221711 0.30290675 0.11658012
0.34192256 0.26772611 0.15477730
0.40166977 0.26823164 0.15569419
0.45008845 0.26487973 0.24761880
0.41032831 0.30147517 0.27271366
0.42620171 0.33614760 0.31850206
0.50560924 0.26152400 0.26949143
0.52187598 0.29675371 0.31496295
0.48222752 0.33494592 0.33881401
0.05853427 0.60561181 0.29662284
0.10239645 0.63522509 0.27119178
0.15484728 0.64172777 0.29690284
0.06425816 0.57970088 0.34905373
0.11757315 0.58386327 0.37696358
0.16346575 0.61547703 0.35082883
0.08265931 0.65850047 0.21279031
0.00545056 0.60690271 0.25782635
0.17978541 0.57630784 0.46020189
0.22439256 0.53812788 0.47130769
0.27390281 0.55744984 0.49896066
0.18518914 0.63386386 0.47478463
0.23436071 0.65323721 0.50211912
0.27825122 0.61518505 0.51546569
0.33100889 0.63690590 0.54867819
0.38415227 0.64030293 0.51059494
0.40801809 0.59091618 0.48594131
0.46078663 0.59466740 0.45675536
0.41009230 0.69300774 0.50289465
0.46202423 0.69715980 0.47348251
0.48852832 0.64779366 0.45182027
0.56715424 0.59447438 0.40299693
0.52978953 0.55852090 0.37075364
0.54891858 0.50424135 0.35147862
0.62406140 0.57531243 0.41589481
0.64072699 0.52155140 0.39576641
0.60423749 0.48733560 0.36517695
0.34325660 0.59655217 0.59830466
0.31890558 0.69733616 0.57259510
0.69933788 0.49017724 0.40364649
0.63424939 0.43001678 0.35019892
0.73638634 0.38119984 0.37481062
0.72077297 0.32965435 0.34802478
0.75613144 0.28151767 0.35185993
0.79052524 0.38580761 0.40033147
0.82646978 0.33704314 0.40371223
0.80793848 0.28448356 0.38091301
0.89072748 0.22693826 0.34610963
0.88673809 0.25368746 0.29333150
0.93179351 0.24928309 0.25453629
0.93950664 0.19568586 0.36006616
0.98378349 0.19054247 0.32109818
0.98003534 0.21707039 0.26847161
0.04354461 0.14952606 0.22022928
0.10118638 0.13319308 0.22064410
0.11611508 0.07623361 0.21062269
0.00080722 0.10823965 0.21229919
0.01583579 0.05123053 0.20272256
0.07344290 0.03534576 0.20107116
0.68490428 0.65832180 0.04487834
0.74058082 0.66893562 0.02990792
0.78253672 0.67747233 0.06922442
0.66834133 0.65237802 0.10128916
0.71110493 0.65859389 0.14370407
0.76815034 0.67326771 0.12739881
0.74645896 0.67088515 0.96503676
0.64794513 0.65469734 0.99018752
0.67066930 0.70145146 0.23219657
0.68422439 0.75716152 0.21365097
0.66093080 0.80484292 0.24253060
0.63293359 0.69366259 0.27729685
0.60971644 0.74060727 0.30560078
0.62439756 0.79639633 0.28920507
0.59794241 0.84758117 0.32256078
0.64151673 0.88505925 0.35541169
0.65228946 0.94037322 0.33652314
0.68156478 0.97871605 0.37175618
0.66525771 0.86615264 0.40688117
0.69439919 0.90488152 0.44259294
0.70140040 0.96138839 0.42539948
0.72830993 0.98919946 0.52614627
0.67457371 0.98745269 0.55637936
0.67453186 0.98007084 0.61728784
0.77980664 0.97963990 0.55644476
0.77742271 0.97280190 0.61471334
0.72709721 0.97409605 0.64449422
0.55726209 0.82388389 0.36688036
0.56501518 0.88627997 0.28152095
0.82793230 0.96348448 0.65593988
0.73969175 0.96717594 0.70947138
0.83780287 0.95127856 0.77114508
0.89709160 0.94403748 0.76867001
0.92874884 0.93606131 0.81898621
0.80988344 0.94990017 0.82432229
0.84160278 0.94121482 0.87483487
0.90075527 0.93489462 0.87234882
0.92080353 0.86896413 0.95237074
0.96298897 0.82704125 0.95439861
0.94981261 0.77204618 0.97315926
0.86563410 0.85673794 0.97293273
0.85256956 0.80168841 0.99267054
0.89431797 0.75901770 0.99179450
0.91578324 0.68354287 0.06157442
0.89223728 0.65358604 0.10779683
0.92649234 0.64003921 0.15486274
0.97288025 0.69895917 0.06253306
0.00684066 0.68494307 0.10881264
0.98378255 0.65549851 0.15502722
0.83322293 0.42002956 0.08045025
0.81040173 0.36640137 0.08621780
0.78116710 0.33979007 0.04262642
0.82749641 0.45156602 0.03111025
0.79673411 0.42703444 0.98514974
0.77408107 0.37025024 0.99058191
0.82310025 0.34336446 0.14650811
0.86398108 0.43712733 0.13604977
0.83868198 0.45692274 0.89306272
0.86987505 0.40633041 0.88834497
0.91600422 0.40325283 0.85041460
0.85456721 0.50457252 0.86129397
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