Re: [QE-users] [Pw_forum] input file for isolated atom

Yes but for calculation I can read scf instead of vc-relax. It should be: &control calculation = vc-relax ….. &cell cell_dofree = « volume » or « ibrav » Fixing force_conv_thr is useless and you should have a warning in the output. It seems that you are only running a scf calc

Re: [QE-users] MO6-L functional

vacuum. Yves __ Yves Ferro ( Aix*Marseille Université Campus de Saint-Jérôme Physique des Interactions Ioniques et Moléculaires UMR 7345 - service 322 F-13 397 Marseille cedex 20 +33 (0) 4 91 28 27 09 yves.fe...@univ-amu.fr <mailto:yves.fe...@univ-amu

Re: [Pw_forum] TB09 metaGGA

Dear Juanjo, From what I can remember: - the meta-GGA kinetic terms are not saved in order to restart a nscf, at least up to the 5.0 version, - the tools for building meta-GGA PPs are not available in QE. However, I'm not sure using meta-GGA pseudos will solve your problem. Meta-GGA are known t

[Pw_forum] tpss: too many bands are not converged

Dear Davide, Mete-GGA functional such as TPSS are known to have convergency problems and numerical instabilities during scf cycles, specifically when the unit-cell contains a lot of free volume, such as in your case probably. You can try to decrease the size of the unit-cell in order to minimize

[Pw_forum] Logarithmic derivative and US pseudopotentials

thanks for your answers, Best regards, _______ Yves Ferro Aix-Marseille Universit? France yves.ferro at univ-amu.fr ___ -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attac