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