[Pw_forum] core radius of pseudopotential for which matches real wave function

[mike at.]

Hi,
thanks for the help, how can one access the original file?
Regards.


On Tue, Mar 22, 2011 at 11:22 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Mar 22, 2011, at 19:11 , mike at. wrote:
>
> > for something like  B.pz-vbc.UPF, how can i find out from which
> > values the pseudo matches the *real* wavefunction?
>
> if should be written somewhere in the file, but for PPs converted
> from another format it is not always present. For a rough estimate,
> take the outermost maximum of the valence wave functions; or,
> make a PP calculation with ld1.x, compare the all-electron and
> pseudo-wavefunctions (if possible on the same electronic
> configuration used to generate the PP, if you know it available)
>
> For B.pz-vbc.UPF: Rc=1.5 for s and p (was written in the original
> file)
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110323/c9314a0b/attachment.html>