Dear Lorenzo, Thanks a lot. Attached is my input file. The log derivative plot is still terrible. :-), so I still need to try different rcut values (and also the rlderiv). Following Stefano's advise, I think I should add semicore states.
Trinh On 8/31/10 12:25 AM, "Lorenzo Paulatto" <Lorenzo.Paulatto at impmc.upmc.fr> wrote: > On Tue, 31 Aug 2010 00:23:57 +0200, Vo, Trinh (388C) <Trinh.Vo at jpl.nasa.gov> > wrote: > The calculation is still finished, but I am not sure this warning > means > something would not be correct in the calculation results. Dear Vo > trinh, do not worry about those warning (as long as the calculation > eventually converges). > For example, it predicts the Ecut for wfc 4f of > 793Ry. I can > increase rcut for this wfc 4f to make this suggested Ecut > value > decrease, but it will become very soft. Well, being soft is a good > quality for a pseudopotential! Anyway, suggested values of cutoff are > actually suggested: only testing in a plane-wave calculation can give a real > estimate. As you are not specifying you're choice of rcut I cannot tell if > they are reasonable or not. > Thank you very much, you're welcome -- > Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 > 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take > note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 > 040 3787 511 www: > http://people.sissa.it/~paulatto/ ____________________________________________ > ___ Pw_forum mailing > list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: Yb.sr-pbe-rrkj.in Type: application/octet-stream Size: 653 bytes Desc: Yb.sr-pbe-rrkj.in Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100831/452fb997/attachment.obj
