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/
