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 Dellac? 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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