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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130119/3b9c6caf/attachment.html
