If you want to print the LUMO, you need firts in the pw.x input ask for calculating more bands,
supose you have SiH4 molecule, 8 electrons --> 4 occupied bands, lumo has band index 5 you need to make pw.x calculation with nband = 5 (in system namelist) then for pp.x calculation kband=5 and so you will get the LUMO But realy, first read a text book on solid state physics. best regards Layla 2012/6/28 Gulcin Tetiker <gkucukdalyan at gmail.com> > Thanks a lot for the info. I got the idea. So does it mean that if i want > to calculate LUMO do i have to add 1 to the HOMO so that the code can print > the LUMO level? > > On Jun 28, 2012, at 11:38 AM, Layla Martin-Samos <lmartinsamos at gmail.com> > wrote: > > Dear Gulcin, first you need to know of many electrons you have. Carbon, > with only valence electrons means 4 electrons for each carbon (you have > this information in the pseudopotential file). Then you have to count two > electrons (spin up spin down) per band. If your system has 25 electrons > then you have 12 bands with two electrons and one band with only 1 > electron. You should read a text book on solid state physics such as > Ashcroft and Mermin. > > For input pp.x, if you write kband = 10 , print in xsf format the > "orbital" corresponding to this band. Supose you have a molecule like SiH4 > -> 8 electrons -> 4 occupied bands. If you run pw.x wihtout nband = .... > Then the code computes the energy and wave-functions only for the occupied > bands (the 4 occupied bands). Then if you wirte in pp.x input kband=4 it > will print the "orbital" called HOMO --> the "last" occupied > wavefunction/electronic state. > > best regards > > Layla > > 2012/6/28 Gulcin Tetiker <gkucukdalyan at gmail.com> > >> Thank you. It solve the problem. Could you please tell me how did you get >> 17? >> >> Sent from my iPhone >> >> On Jun 28, 2012, at 10:53 AM, giannozz at democritos.it wrote: >> >> > Quoting Gulcin Tetiker <gkucukdalyan at gmail.com>: >> > >> >> Thanks Duy. I changed it to 25 but it still gives error. >> > >> > of course it does: your input produces 17 bands >> > >> > Paolo >> > >> > >> > ---------------------------------------------------------------- >> > This message was sent using IMP, the Internet Messaging Program. >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/41b91c25/attachment.htm