[Pw_forum] hybrid function

[Yundi Quan]

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*
>
>
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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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