Dear Halima,
Could you please provide the relevant part of the output file(s), and/or
the input files? How did you determine the band gap from the DOS? If
the plots are not too large, also them, please.
The only case I could think of such a difference is if the k point mesh
in one of the calculations (DOS) is too scarse and the extrema are left
out (often, but not necessarily, at the Gamma point).
Greetings from Sunny Zurich,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Thu, 20 Feb 2014, Halima Zaari wrote:
>
> dear all
> i have a question about the value of? band gap:
> ?the value extracted from the dos (2.5 ev) does not match to that ? taken
> from the band structure,(3.5eV)? even if the calculation was done with the
> same parameters nothing is changed. knowing that the value of the band
> structure is very close to the experimentalone . that we can consider as the
> correct value or it must be identical ??
> how we can explain this diffrence??
> thank for your help[cleardot.gif]
>
> --
> H.ZAARIPhD Student in?laboratory of magnetism and physics of high energy
> Faculty of Sciences in Rabat - Morocco
> Email: halimazaari at gmail.com
>
