I would also advise to increase nbnd since for magnetic system the default value is often too small. I usually take nbnd=nelec/2*1.5 instead of the default value of nelec/2*1.2
Therefore you should take at least nbnd=80 instead of 60. Cyrille -------------------------------------------------------------------------- Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DTU Nanotech Ørsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 29 51 / +33 6 47 53 66 52 (mobile) (Fr) +45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk) email: [email protected] / [email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ------------------------------------------------------------------------------- ________________________________________ De : [email protected] [[email protected]] de la part de Paolo Giannozzi [[email protected]] Envoyé : jeudi 6 novembre 2014 17:45 À : PWSCF Forum Objet : Re: [Pw_forum] Non Convergence Metallic slabs are sometimes difficult to converge. I tried with mixing_mod='local-TF' (works better for slabs), a smaller mixing_beta (0.1), a larger degauss (0.05) and a denser k-point grid (8 8 1) that should yield smoother results, and it converges, at least for the reduced cutoff (30/300) I tried. Paolo Try On Wed, 2014-11-05 at 15:41 +0000, Elliot Menkah wrote: > Hello Everyone, > I'm running a geometry optimization calculation(relax) of an 11-layer > Nickel slab and I used the deafult nstep (nstep=50) and electron_maxstep > (100). > > My system did not converge with the parameters and configurations set as > it run through 100 iterations. > > Could there be something wrong with the configuration or would I have to > increase the electron_maxstep value?. > > Please find attached both input and out files in that regard. > > Thank you > > > Kind Regards, > > Elliot > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
