Dear Paolo, thanks for answering. So, if I correctly understood I can't run a hybrid band structure from Gamma to X? is there a particular reason for this limitation or is just cause hybrid functional has just been implemented inside of QE?
Regards, Davide > > > ------------------------------ > > Message: 4 > Date: Mon, 17 Jun 2013 11:08:56 +0200 > From: Paolo Giannozzi <paolo.giannozzi at uniud.it> > Subject: Re: [Pw_forum] hybrid band structure calculation > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1371460136.20654.29.camel at fe12lx.fisica.uniud.it> > Content-Type: text/plain; charset="UTF-8" > > On Sun, 2013-06-16 at 13:21 +0100, Davide Tiana wrote: > >> I've tried to calc a band structure using hybrid as suggested >> [...] the problem is that pw complain and stop to run since: > >> Error in routine exx_grid_init (2): >> k + q is not an S*k > > I think that the hybrid code works only with a uniform grid > of k-points, so all you can do is to calclaute a band > structure for those points only > > P. > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > >
