[Pw_forum] hybrid band structure calculation

[Davide Tiana]

Dear Paolo,
thanks for answering. So, if I correctly understood I can't run a  
hybrid band structure from Gamma to X?
is there a particular reason for this limitation or is just cause  
hybrid functional has just been implemented inside of QE?

Regards,
Davide

>

>
> ------------------------------
>
> Message: 4
> Date: Mon, 17 Jun 2013 11:08:56 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] hybrid band structure calculation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1371460136.20654.29.camel at fe12lx.fisica.uniud.it>
> Content-Type: text/plain; charset="UTF-8"
>
> 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.
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
>
>