Hi Flo, Thank you so much for your response. I have tried to print HOMO and LUMO seperately, and now I can get the correct HOMO which was missing before. Although I've noticed that MOs are assumed to be doubly occupied, also in LSDA calculations, so two orbitals are taken as HOMO and the same for LUMO. It would be useful if the spin polarized cases could be treated differently, IMHO. Best regards, Weiyi <div class="gmail_quote">On Sat, Aug 20, 2011 at 4:45 AM, flo <<a href="mailto:fsch...@pci.uzh.ch">fsch...@pci.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"> Hi, I had a look in the source and the problem is, that in the loop where the Lumos are printed, the starting index is not updated. For this reason, the HOMO files get overwritten with LUMO's and the wrong orbital index. Unfortunately I am away at the moment and can't commit a fix for that. I will do it Wednesday. For the time being, the only way to get the files is to compute HOMOs and LUMOs separately (different project names) and adjust the index of the files afterwards by hand. regards Flo <div><div></div><div class="h5"> On Aug 19, 7:56 pm, "Irene H." <<a href="mailto:hwyi...@gmail.com">hwyi...@gmail.com</a>> wrote: > Dear All, > > Recently when I was trying to print the molecular orbitals of a charged > system, by switching on the &FORCE_EVAL&DFT&PRINT&MO_CUBES section, I found > that the orbitals were not printed properly. For instance, if I have a > system with 23 electrons, 12 spin-up and 11 spin-down, the 11th orbital of > the beta species would be taken as HOMO, rather than the 12th of the alpha > species. And if I specify both NHOMO and NLUMO to 2, I got 7 cube files (3 > alpha and 4 beta) instead of 8. When I plot the orbitals, it looks like the > actual HOMO (or SOMO, i.e. the 12th alpha) is missing, and the printed > "PROJECT-WFN_00012_1-1_0.cube" is actually (or should be, by comparing with > projected DOS) the 13th orbital of alpha species. > > My question is, is this a known problem that the orbitals of the charged/odd > electrons system are not correctly printed? It seems that in such case, the > HOMO and LUMO are not properly assigned and therefore the "NHOMO" and > "NLUMO" keys might lead to errors. Is there any way to specify number of > orbitals to be printed for spin up and down species separately, for LSDA > calculations? > > Thank you, > Weiyi </div></div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div>