Dear Stefano If we made calculations with a supercell to treat the case of alloys, we actually aliasing Brillouin zone to the gamma point. The states of type X are thus in gamma. My question is how I can identify among the states which we observe in gamma, those from gamma, X or L etc. From: [email protected] Date: Sat, 19 Jan 2013 11:18:32 +0100 To: pw_forum at pwscf.org Subject: Re: [Pw_forum] Band gap
On Jan 19, 2013, at 9:24 AM, ramzi alaya wrote:Hi everyone, When we want to use a supercell to treat the case of alloys, we are actually folding of the Brillouin zone to the point gamma, how to determine the energy gap from the band structure (? - ? and ? - X). As usual, I would say: E(gap)=E(LUMO)-E(HOMO) SB ---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 _______________________________________________ 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/20130119/3b40c8fc/attachment.html
