what is your k-point mesh used ..??? nqx1, nqx2, nqx3 depends of these values.. read the QE manual please.
best PhD. Arles Gil Rebaza IFLP - Argentina 2013/11/22 Yundi Quan <jsqdmg at gmail.com> > 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 > -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131122/1337aa5b/attachment.html
