Obviously the largest ones... :-) However check always the convergence wrt ecutwfc and ecutrho HTH Giuseppe
On Wednesday 26 February 2014 11:29:44 raha khalili wrote: > Daer PW users > > I'm doing calculations on a system consist of 5 atoms. In their *ultrasoft > pseudopotential* files are suggested different minimum ecutwfc and ecutrho. > S: Suggested minimum cutoff for wavefunctions: 18. Ry > Suggested minimum cutoff for charge density: 77. Ry > > N: Suggested minimum cutoff for wavefunctions: 39. Ry > Suggested minimum cutoff for charge density: 263. Ry > > H: Suggested minimum cutoff for wavefunctions: 46. Ry > Suggested minimum cutoff for charge density: 221. Ry > > C: Suggested minimum cutoff for wavefunctions: 37. Ry > Suggested minimum cutoff for charge density: 317. Ry > > Au: Suggested minimum cutoff for wavefunctions: 27. Ry > Suggested minimum cutoff for charge density: 391. Ry > > What is the best ecutwfc and ecutrho for such system? > Best Regards ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> ResearcherID: F-6308-2012
