[Pw_forum] pbe with norm conserving pp convergence problem

[Peng Chen]

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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-- 
  Best Regards.
        Peng
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