[Pw_forum] Band gap hybrid functionals

Ref Fymz reffymz at gmail.com
Wed Nov 11 13:18:59 CET 2015


Thanks for the reply. So if I use an 8 atom Si cell, and use fixed
occupations with 32 bands, the difference between the highest occupied and
lowest unoccupied is my actual band gap? (i.e the one I can compare to PBE
and experiment)


On 11 November 2015 at 10:13, Ref Fymz <reffymz at gmail.com> wrote:

> Hey,
> I've tried searching the forum, and I haven't come across a way to
> calculate the band gap in a material using the hybrid functionals. I know
> you can't do nscf calculations, but is there any simple way to calculate
> the band gap for a material using scf simulations?
> Thanks,
> Phil
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