[Pw_forum] bandgap calculation of insulators with direct gap

[Paolo Giannozzi]

On Jan 27, 2013, at 17:16 , Amin Torabi wrote:

>
> For gamma only calculation, I have the following band energies:
> [...]
> For 4 4 3 0 0 0 sampling, I got the followings:
> [...]
> In both cases the gap occurs at gamma point, however, the numbers  
> are different.

of course they are: if you use a different k-point grid, the self- 
consistent potential
will be different

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222