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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121112/e2acca2a/attachment.html
