Dear Stefano, I suspect it was a rhetorical question, but yes, it must be less or equal to zero. In my case the band gap is in any case somewhat larger than zero. The object is a semiconductor. When I say "metallic-like", it means that QE reports it to be formally like that and I use smearing of electrons. By the way, is there a possibility to force QE to calculate just band gap number so that I do not need to plot a band structure?
Sincerely, Yura Uni-Bielefeld, Germany >Dear Yura, > >isn't the gap zero for a metal (by definition)? > >SB > >On Dec 6, 2012, at 2:08 PM, Yury Vishnevskiy wrote: > > Dear QE developers and users, > I am calculating a metallic-like system with gaussian smearing and want > to estimate the band gap. Now I've faced the problem that my highest > formally occupied band is in fact not uniformly occupied. It is occupied > in its minimums on my plot but in the maximum (which is the formal place > of band gap) the occupation number is 0.0. What would be the most > scientifically grounded way to calculate the band gap in my case? > > Sincerely, > Yura Vishnevskiy > Uni-Bielefeld, Germany > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121206/bf704ed4/attachment.html
