[Pw_forum] hybrid function

[feng.zimin at ireq.ca]

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Mon Jun 17 11:08:56 CEST 2013 

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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
Envoyé : 22 novembre 2013 17:18
À : 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?
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