Dear Mokhavat, The band gap from DFT is a non reliable quantity. This is why people uses GW approach: to have a better band gap value. In other words, don't trust DFT gap.
In your specific case I'm not sure how to answer since I have never used the bands.x before. Em 12/05/2013 06:54, "shiva mokhavat" <shiva.mokhavat at gmail.com> escreveu: > > dear users > I am working on GaP compound.I found that experimental studies show 2.35 ev width for it's band gap. when I run bands.x the gap widht is 2.20 ev, but when I run dos.x the gap width is 1.45 ev.I used tetrahedra for nscf in dos, but use smearig for band. I attached my input files. I use espresso 4.3 > could anyone help me in this? > thanks > > _______________________________________________ > 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/20130512/731436e6/attachment.html
