[Pw_forum] gamma approximation does not work for hybrid

[Paolo Giannozzi]

Just to let everybody know: there is a bug in hybrids+Gamma
point+LSDA+k-point parallelization (with 2 pools, that is, spin-up and
spin-down bands). Anybody who is affected may download a hopefully fixed
version from here: http://www.qe-forge.org/snapshots/ . This version should
also fix a nasty bug in CP with nonlocal functionals.

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
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>



-- 
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
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