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________________________________ 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? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131122/21fb3c41/attachment.html
