[Pw_forum] (no subject)

[Filipe Camargo Dalmatti Alves Lima]

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
>
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