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 <[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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