[Pw_forum] hybrid functional

["Valentina Dellacà C.R.F. S.C.p.A."]

Dear Paolo,
thanks a lot for the explanation.
Regards,
Valentina

Il 04/10/2013 10:29 AM, Paolo Giannozzi ha scritto:
> 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


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