[Pw_forum] starting charge 209.99992, renormalised to 240.00000

[Paolo Giannozzi]

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