[CP2K:6152] How do I determine the energy of molecular orbital from the output file?
Ari Paavo Seitsonen
ari.p.s... at gmail.com
Mon Feb 23 22:30:28 UTC 2015
... or, adding to the previous reply, you see that first " Eigenvalues of
the occupied subspace spin " are printed out (in Hartree), so the highest
one of those is the HOMO (-0.08789325 in your case) and "Lowest Eigenvalues
of the unoccupied subspace spin" yields what is says, so the first one is
the LUMO. The print option mentioned in the first reply might be more
user-friendly, but the information is already here.
Greetings from Paris,
apsi
2015-02-23 17:18 GMT+01:00 Atthar Luqman Ivansyah <atthar... at gmail.com>:
> Hello,
>
> When I did a calculation, I used this input file :
>
> ...
> &PRINT
> &MO_CUBES
> NHOMO 100
> NLUMO 100
> &END MO_CUBES
> &E_DENSITY_CUBE
> &END E_DENSITY_CUBE
> &END PRINT
> ...
>
> I got this output file :
>
> ...
> Eigenvalues of the occupied subspace spin 1
> ---------------------------------------------
> -2.26384864 -2.26315705 -2.26059414 -2.26010642
> -2.25649697 -2.25647791 -2.25639483 -2.25565972
> -2.25455248 -2.25360156 -2.25335570 -2.25049824
> -2.24978754 -2.24820713 -2.24705385 -2.22787681
> -2.22168703 -2.22130507 -2.22051631 -2.21935385
> -2.21849023 -2.21823761 -2.21762671 -2.21629125
> -2.19860733 -2.19848054 -2.19775245 -2.19718769
> -2.19439639 -2.19404008 -2.19401607 -2.19386785
> -1.34611484 -1.34592794 -1.34363629 -1.34329136
> -1.34126351 -1.34061207 -1.33822725 -1.33582358
> -1.33536847 -1.33528901 -1.33509037 -1.33472744
> -1.33462173 -1.33412017 -1.33407705 -1.33400259
> -1.33257461 -1.33210385 -1.33199970 -1.33079485
> -1.33076168 -1.33032659 -1.33008881 -1.32994723
> -1.32986485 -1.32963743 -1.32944856 -1.32926168
> -1.32783708 -1.32778087 -1.32691769 -1.32680979
> -1.32634989 -1.32608176 -1.32607866 -1.32572667
> -1.32533284 -1.32475893 -1.32407386 -1.32044851
> -1.31964540 -1.31848150 -1.31769166 -1.31738173
> -1.31631697 -1.30855344 -1.30645025 -1.30069122
> -1.29885491 -1.29864253 -1.29862399 -1.29827034
> -1.29782249 -1.29764324 -1.29747490 -1.29741295
> -1.29701056 -1.29614000 -1.29589606 -1.29579337
> -1.29566711 -1.29519342 -1.29511999 -1.29477515
> -1.29409787 -1.29390554 -1.29383553 -1.29360979
> -1.29281399 -1.29127096 -1.29094802 -1.28828195
> -1.27702648 -1.27661601 -1.27595865 -1.27522357
> -1.27340698 -1.27340081 -1.27308209 -1.27284635
> -1.27277249 -1.27264649 -1.27261130 -1.27242716
> -1.27239251 -1.27124986 -1.26962964 -1.26948090
> -1.26944322 -1.26898776 -1.26839873 -1.26822072
> -1.26800514 -1.26755345 -1.26627732 -1.26566897
> -0.77118003 -0.76700574 -0.76493964 -0.76393111
> -0.76125355 -0.75500693 -0.75422782 -0.75153507
> -0.75073877 -0.75071456 -0.74603189 -0.74563903
> -0.74363070 -0.74327918 -0.74237294 -0.73796085
> -0.73530199 -0.73518578 -0.73467645 -0.73426244
> -0.73382523 -0.73215871 -0.73157693 -0.73105049
> -0.73076469 -0.72989943 -0.72904680 -0.72890756
> -0.72730505 -0.72710376 -0.72566866 -0.72438400
> -0.72396424 -0.72177585 -0.72069686 -0.71669444
> -0.71311281 -0.70937645 -0.70404603 -0.70033210
> -0.69817342 -0.69760216 -0.69627113 -0.68400729
> -0.68299784 -0.68298654 -0.68155309 -0.68121512
> -0.68024198 -0.68012073 -0.67896451 -0.67827859
> -0.67387503 -0.67138724 -0.67044415 -0.67042879
> -0.65657226 -0.65542351 -0.65494420 -0.65374246
> -0.65286224 -0.65243256 -0.65144170 -0.65018071
> -0.55933848 -0.54981990 -0.29578526 -0.29228083
> -0.28968994 -0.28658752 -0.28640637 -0.28609631
> -0.28572893 -0.28380663 -0.28368576 -0.28307149
> -0.28229801 -0.28168904 -0.28075405 -0.27915458
> -0.27751674 -0.27730363 -0.27645269 -0.27588939
> -0.27543537 -0.27422376 -0.27363901 -0.27302111
> -0.27281029 -0.27047723 -0.26978869 -0.26900961
> -0.26814442 -0.26773590 -0.26576538 -0.26419916
> -0.26387966 -0.26291500 -0.26196434 -0.26054315
> -0.25971361 -0.25951046 -0.25932846 -0.25891276
> -0.25721715 -0.25586083 -0.25567823 -0.25520095
> -0.25350494 -0.25343909 -0.25181188 -0.25125828
> -0.24987557 -0.24724768 -0.24607169 -0.24521010
> -0.24378715 -0.24319154 -0.24250344 -0.24151736
> -0.23681340 -0.23595578 -0.23524083 -0.23331320
> -0.23308162 -0.23041080 -0.23002333 -0.22961582
> -0.22947071 -0.22851306 -0.22844323 -0.22699655
> -0.22480732 -0.22368259 -0.22348793 -0.22187949
> -0.22171163 -0.22110899 -0.22082996 -0.22035724
> -0.21889825 -0.21865049 -0.21838598 -0.21773864
> -0.21741808 -0.21596949 -0.21315045 -0.21239045
> -0.21111694 -0.21094628 -0.20962944 -0.20924399
> -0.20917211 -0.20802429 -0.20672193 -0.20605588
> -0.20585277 -0.20500505 -0.20479043 -0.20383051
> -0.20153029 -0.20054151 -0.19988362 -0.19971603
> -0.19876428 -0.19847715 -0.19432909 -0.19344286
> -0.19276283 -0.19247578 -0.19168711 -0.19151421
> -0.19056778 -0.19039866 -0.18997194 -0.18948191
> -0.18754957 -0.18735843 -0.18657417 -0.18470722
> -0.18414175 -0.18288858 -0.18163771 -0.18091788
> -0.18036463 -0.17995177 -0.17922280 -0.17763245
> -0.17743641 -0.17631479 -0.17560149 -0.17445314
> -0.17431216 -0.17351692 -0.17274960 -0.17252927
> -0.17156261 -0.17075215 -0.17055951 -0.17032990
> -0.17025516 -0.16970283 -0.16920390 -0.16869967
> -0.16848434 -0.16772803 -0.16701649 -0.16617869
> -0.16593503 -0.16474325 -0.16381613 -0.16305433
> -0.16245014 -0.16195267 -0.16110653 -0.16055045
> -0.15965176 -0.15935367 -0.15781756 -0.15729601
> -0.15552514 -0.15511869 -0.15441813 -0.15281392
> -0.15142000 -0.15084304 -0.15014609 -0.14934144
> -0.14767295 -0.14555660 -0.14385850 -0.14355889
> -0.14175981 -0.14129552 -0.13884036 -0.13798723
> -0.13672646 -0.13536559 -0.13510740 -0.13467421
> -0.13391288 -0.13262788 -0.13193362 -0.12830121
> -0.12806996 -0.12776763 -0.12712408 -0.12612507
> -0.12560248 -0.12508957 -0.12479284 -0.12450777
> -0.12256556 -0.12233075 -0.12135089 -0.11980985
> -0.11840681 -0.11239748 -0.11101477 -0.10708174
> -0.10601139 -0.10418148 -0.08789325
> Fermi Energy [eV] : -2.391697
>
> Lowest Eigenvalues of the unoccupied subspace spin 1
> -----------------------------------------------------
> Reached convergence in 165 iterations
> -0.08728188 -0.08561642 -0.08217453 -0.08109417
> -0.06025393 -0.05842373 -0.05394901 -0.04237903
> -0.04164620 -0.03987554 -0.03615688 -0.03579655
> -0.03038122 -0.03029939 -0.02541994 -0.02494017
> -0.02418068 -0.02295830 -0.02260912 -0.02113098
> -0.01843398 -0.01763450 -0.01443546 -0.01355130
> -0.01300694 -0.01155231 -0.00928729 -0.00838997
> -0.00796755 -0.00786985 -0.00695691 -0.00627893
> -0.00402414 -0.00244243 -0.00145432 -0.00098305
> -0.00017292 0.00037481 0.00196561 0.00210159
> 0.00328212 0.00373062 0.00454368 0.00589696
> 0.00614429 0.00678601 0.00746645 0.00947392
> 0.01005207 0.01334383 0.01396828 0.01522876
> 0.01691492 0.01909083 0.01938554 0.02101805
> 0.02126469 0.02267837 0.02286798 0.02474498
> 0.02490374 0.02562160 0.02727307 0.02807259
> 0.02859703 0.03038243 0.03147016 0.03163094
> 0.03210868 0.03272551 0.03477786 0.03572571
> 0.03622465 0.03727120 0.04024406 0.04253342
> 0.04330270 0.04526037 0.04535618 0.04660433
> 0.04705769 0.04857412 0.04873475 0.05051451
> 0.05109578 0.05214851 0.05241119 0.05328636
> 0.05443264 0.05512596 0.05529064 0.05566920
> 0.05639413 0.05694234 0.05714915 0.05741359
> 0.05874540 0.05884525 0.05929884 0.05985442
>
> HOMO - LUMO gap [eV] : 0.016636
>
> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
> -2915.590928223338778
> ...
>
> From the data of the output file above, How do i determine the energy of
> molecular orbital, like energy of HOMO, LUMO, HOMO-1, LUMO+1, ...?
>
> Thank you very much for your answer and your attention. I am very sorry
> for my silly question.
>
> Best regards,
> atthar
>
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--
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
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