[Pw_forum] PDOS for P symmetry lacking in Ni

[Paolo Giannozzi]

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