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
