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 --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (until March 2013) I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121206/3bce72b0/attachment.html
