[Pw_forum] pbe with norm conserving pp convergence problem

Peng Chen pchen at ion.chem.utk.edu
Tue Sep 11 23:06:28 CEST 2012

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
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

  Best Regards.
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