On Oct 27, 2011, at 14:04 , Eduardo Ariel Menendez Proupin wrote: > I am calculating for fcc C60 I am puzzled by the message > starting charge 209.99992, renormalised to 240.00000
The atomic (pseudo-)charge density that one finds in the pseudopotential file is typically produced during the PP generation procedure, for the reference electronic configuration. Apparently it wasn't the neutral one in your case: 210/60=3.5. It shouldn't be a problem, though, since it is used only to start the scf procedure and for no other purpose. If it is, you can "borrow" the charge density from another PP file (field <PP_RHOATOM>), but notice that the radial grid must be exactly the same 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
