[Pw_forum] gap width in dos and band

[shiva mokhavat]

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