<div dir="ltr"><div>Dear attthar </div> Please add the following settings into your "print part". The eigenvalues of MOS will be shown in the output file. Best regards. zhendong <div> &MO OCCNUMS EIGVALS &END MO </div></div><div class="gmail_extra"> <div class="gmail_quote">On Mon, Feb 23, 2015 at 5:18 PM, Atthar Luqman Ivansyah <<a href="mailto:atthar...@gmail.com" target="_blank">atthar...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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 </div> -- 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 <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div> -- <div class="gmail_signature"><div dir="ltr">Zhendong Guo <div><div>Phone: +41786943316</div><div>Email: <a href="mailto:zhendon...@gmail.com" target="_blank">zhendon...@gmail.com</a></div><div> <a href="mailto:zhendo...@epfl.ch" target="_blank">zhendo...@epfl.ch</a>-------------------------------------------------------------------------------------------------</div></div></div></div> </div>