2012/3/28 Nicola Marzari <nicola.marzari at epfl.ch> > > > There is no harm in using smearing in a semiconductor/insulator (only > an increased cost in the calculation). > > To get the band gap you need in any case the empty states - but note that > unless you know at which k-point the band gap is, you need to do a close > examination of the entire band structure. > > last, of course the dft band gap is fairly useless. >
Dear Sir, so what approch should we take to calculate the band gap of semiconductor structure in QE...Thanks in advanced for your kind response. > > nicola > > > On 28/03/2012 11:25, sufyan wrote: > > Dear quantum espresso user, i study a case with different constrain and > > under some constrain this case changes from conductor to semiconductor > > and vers-versa and I have a question firstly about "occupations= > > 'smearing or fixed '" what can i do with it ? secondly Does the pw.x > > give the band gap as numerical results in the out file ? thanks sufyan > naji > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > -- > > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey GLA University, Mathura. INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120328/d562a6cf/attachment.htm
