[Pw_forum] gap width in dos and band

[xirainbow]

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
>
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-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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