Dear all i have modified the mixing mode and smearging parameters and the total energy converge but it take many iteration (14-20 iteration by relax step)
2012/11/12 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > On 12 November 2012 09:35, patriot pershing <science35 at gmail.com> wrote: > >> i talk on energy convergence of the system >> > > > Surface slabs can be a bit tricky to converge, adding more vacuum normally > makes it harder. > > Your smearing is very small, it may cause states to jump in and out of the > Fermi (smeared) surface, making convergence unstable. You coudl also try to > set mixing_mode="local-TF" in &electrons, it helps sometimes. > > bests > > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121114/313277b8/attachment.html
