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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120628/4bc285d2/attachment.htm
