How do I determine the energy of molecular orbital from the output file?

[Atthar Luqman Ivansyah]

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

[Zhendong Guo]

Dear attthar

  Please add the  following settings into your "print part". The eigenvalues of MOS will be shown in the output file. Best regards.
zhendong

      &MO
        OCCNUMS
        EIGVALS
      &END MO
   

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To post to this group, send email to cp...@googlegroups.com.
Visit this group at http://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.

--

Zhendong Guo 

Phone: +41786943316

Email:  zhendon...@gmail.com

            zhendo...@epfl.ch-------------------------------------------------------------------------------------------------

[Ari Paavo Seitsonen]

... 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

--

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To post to this group, send email to cp...@googlegroups.com.
Visit this group at http://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.

--

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / Ari.P.S...@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