[Pw_forum] pseudopotential generation

[Andrea Ferretti]

On Wed, 1 Oct 2003, Paolo Giannozzi wrote:

> On Wednesday 01 October 2003 11:16, Andrea Ferretti wrote:
> > [...] I always found that a ghost appears if I use lloc=2, desappears
> > with lloc=1 and also in this better case I'm not able to reproduce 7s
> > and 6d atomic eigenvalues (Pt has a 6s1 6p0 5d9 ground state
> > configuration)....
>
> try also lloc=0
>
> > I'm not experienced with pseudopotential generation, so I 'm wondering if
> > this behaviour makes the pseudo completely unreliable or can be accepted
> > after a deep check
>
> the configuration you used in the check is rather extreme (all 5d electrons
> are missing) so expect some loss of accuracy in the Kleinman-Bylander
> projection. You can have a look at logarithmic derivatives in order to have
> a better feeling of how good or bad your pseudopotential is
>
> Paolo
>

thanks Paolo,
the configuration was inteded to be 5d9 and not 5d0......
now it seems to well reproduce atomic energies

thanks again
andrea