Dear Dr. Giannozzi,
It looks like the energy doesn't converge up to 200 Ry as shown in the attached figure. On Tue, Sep 11, 2012 at 3:16 AM, Paolo Giannozzi <giannozz at democritos.it>wrote: > On Mon, 2012-09-10 at 17:02 -0400, Peng Chen wrote: > > > If I didn't set ecutrho, the default value of ecutrho is 4*ecutwfc. So > > the results are the same as the following, and the energy doesn't > > decrease monotonically. > > it has to. The only reason for which the energy might not decrease > monotonically is the presence of the nonlinear core correction in > pseudpotentials. If you increase even more the cutoff, sooner or later > it has to converge. Note that Ni is a very hard element. > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Best Regards. Peng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120911/8a6bbbaa/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: Graph29.pdf Type: application/pdf Size: 8624 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120911/8a6bbbaa/attachment-0001.pdf
