[Pw_forum] gamma approximation does not work for hybrid

[Paolo Giannozzi]

Please specify which version of the code you are referring to and provide
if possible an input and an output. There has been a lot of work recently
on hybrid functionals and no evidence that "gamma tricks" do not work,
except in one specific case that is being investigated

Paolo

On Wed, Nov 9, 2016 at 1:17 PM, Tiana Davide <davide.tiana at epfl.ch> wrote:

> Dear all,
>
> I just want to report a problems I found running hybrid calculations
> (pbe0, hse, but also gaupbe).
> In practice if you run using KPOINTS{gamma} pw crashes with this error:
>
>      Error in routine electrons (1):
>      dexx is negative!   Check that exxdiv_treatment is appropriate for
> the system
>
> However, running at gamma point without approximation KPOINT(automatic) 1
> 1 1 0 0 0 everything goes smoothly and pw got slowly to convergence.
>
> Considering the speed-up one can get using the gamma approximation I was
> wondering if it can this be fixed or if somehow this is normal and simply
> hybrid functional cannot be run using gamma approx
>
> Cheers
> Davide
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161109/a455c11b/attachment.html>