thank you for reply. I used ''fixed'' for occupation, and the problem solved.
On Sun, May 12, 2013 at 5:53 PM, xirainbow <nkxirainbow at gmail.com> wrote: > Dear shiva mokhavat: > Make sure that both "the top of valenc band" and " the bottom of > conducting band" locate on your band path. > > On Sun, May 12, 2013 at 5:58 PM, shiva mokhavat <shiva.mokhavat at > gmail.com>wrote: > >> 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 >> > > > > -- > ____________________________________ > Hui Wang > School of physics, Fudan University, Shanghai, China > > _______________________________________________ > 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/20130512/0b38b2b6/attachment.html
