Hi, Thanks for prompt replies. The following solved my problem HOW CAN I CHOSE NQS IN INPUT ? In the system namelist there are three variables nqx1,nqx2,nqx3 that define the regular q-grid in the BZ in a way similar to the automatic k-points generation. Their value must be compatible with the k-points used (that is k+q must be equivalent to some other k in the k-points list) Their default value are nqx1=1,nqx2=1,nqx3=1 (BZ integration is approximated by gamma point value only).
On Fri, Nov 22, 2013 at 2:27 PM, <feng.zimin at ireq.ca> wrote: > *you might want to do a search first...* > > *Mon Jun 17 11:08:56 CEST 2013* > > > - Previous message: [Pw_forum] hybrid band structure calculation > <http://qe-forge.org/pipermail/pw_forum/2013-June/102132.html> > - Next message: [Pw_forum] K_points > <http://qe-forge.org/pipermail/pw_forum/2013-June/102133.html> > - *Messages sorted by:* [ date > ]<http://qe-forge.org/pipermail/pw_forum/2013-June/date.html#102135> [ > thread > ]<http://qe-forge.org/pipermail/pw_forum/2013-June/thread.html#102135> [ > subject > ]<http://qe-forge.org/pipermail/pw_forum/2013-June/subject.html#102135> [ > author > ]<http://qe-forge.org/pipermail/pw_forum/2013-June/author.html#102135> > > ------------------------------ > > 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. > > > ------------------------------ > *De :* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] > *De > la part de* Yundi Quan > *Envoy? :* 22 novembre 2013 17:18 > *? :* PWSCF Forum > *Objet :* [Pw_forum] hybrid function > > Hi, > I'm trying to calculate a strongly correlated system using hybrid > functional method. Here are the parameters that I used. > ecutwfc = 12.0 > input_dft = 'hse', nqx1 = 4, nqx2 = 4, nqx3 = 4, > x_gamma_extrapolation = .TRUE. > exxdiv_treatment = 'gygi-baldereschi', > > But I got the following error message. > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine exx_grid_init (2): > k + q is not an S*k > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Which parameter or parameters should I change? > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131122/891eabff/attachment.html
