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 <[email protected]> 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 > [email protected] > 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
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