As always use one initial guess and make a convergence check with increasing ecutwfc, ecutrho. I think that it would be reasonable to start with the highest value you find in the different pseudopotential files. Thus, ecutwfc=46, ecutrho=391...
On 02/26/2014 11:29 AM, 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 > -- > Khadije Khalili > Ph.D Student of Solid-State Physics > Department of Physics > University of Mazandaran > Babolsar, Iran > kh.khalili at stu.umz.ac.ir <mailto:kh.khalili at stu.umz.ac.ir> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. rer. nat. Thomas Brumme Institut de Min?ralogie, de Physique des Mat?riaux, et de Cosmochimie Sorbonne Universit?s - UPMC Univ Paris 06 4 Place Jussieu 75005 Paris Tel: +33 (0) 1 442 77204 email: Thomas.Brumme at impmc.upmc.fr -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140226/7579cd1f/attachment.html
