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

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222