On Nov 12, 2010, at 10:34 , Gabriele Sclauzero wrote: > I realized that some PP on the website have atomic wavefunctions > corresponding to atomic levels with occupations = 0 (see Au, for > instance)... > so I don't understand the logic for printing or not the wfcs in the > PP file.
> I think the logic has changed: once upon a time atomic orbitals with zero occupancy were not written to file in the PP_WFC section, while now they are, if they are included in the reference configuration and are not unbound states P. --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
