Dear Riccardo: so according to my system (94 atoms) how many cores you will use to do the calculation? thanks for replying!
-- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩一 MOBILE：0930287221(中華) GMAIL：joyce79...@gmail.com <wisdom4...@gmail.com> 2014-09-17 15:38 GMT+08:00 Riccardo Rurali <rrur...@icmab.es>: > On 9/17/14 3:57 AM, joyce79928cc . wrote: > >> Dear Riccardo: >> >> so in your case, when you do the calculation with DM.Tolerance 1E-3 and >> MD.MaxForceTol0.04 eV/Ang. >> how many CPUs you use? >> thank you! >> > > > Well, of course it depends on the size of the system. The converge > parameters indicated above are not related to the number of cores. It's my > general strategy for relaxations: (1) relax with DM.Tolerance 1E-3 (2) > reconverge the electronic structure down to DM.Tolerance 1E-4 (3) if with > this more converged electronic structure the system is not relaxed > (sometimes it happens), keep on relaxing with DM.Tolerance 1E-4. > > Riccardo > >
