[Pw_forum] "charge is wrong" error

[Aihua Zhang]

With david, the code crashes with another error. Since the program crashes
in the middle the first scf iteration, the mixing setting should not be
relevant. Am I right?

Zhang

On Tue, Mar 3, 2009 at 5:15 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> O. Baris Malcioglu wrote:
>
> > Did you try increasing ecutrho? (you can start with smt. like 400 Ry.
> > in your case).
> >
> > In my experience this kind of errors might also result from US PPs
> > having "slightly exotic" projectors. Sometimes the above trick helps.
>
> it doesn't; there is something else here. It works on my PC but
> invariably crashes on 8 processors (also for the CVS version).
> Anyway: one should use mixing_mode='local-TF', a smaller mixing_beta
> (0.3 or so: the system has slab geometry), diagonalization='david'
> (faster than 'cg')
> - Show quoted text -
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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