[Pw_forum] hybrid functional

[Paolo Giannozzi]

On Wed, 2013-04-10 at 09:07 +0200, "Valentina Dellacà C.R.F. S.C.p.A."
wrote:
> So, if I am understanding correctly I should just perform a scf run
> with a dense k-point grid and then go on with the DOS using projwfc.x
> or dos.x, that's right? 

that's right

> I was performing a nscf run after the scf one because I was following
> the tutorial:

this is usually the most convenient path: you do not need a very dense
grid of k-points for self-consistent calculations, nor you need to carry
around empty states. Since however band-structure calculations at fixed
potential are not currently implemented for hybrid functionals, you have
to follow the less convenient path. 

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