[Pw_forum] hybrid function

Yundi Quan jsqdmg at gmail.com
Fri Nov 22 23:17:36 CET 2013


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?
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