[Pw_forum] WARNING :: NEGATIVE RHO UP DOWN
giannozz at democritos.it
Thu May 12 16:21:21 CEST 2011
On May 12, 2011, at 16:09 , mayank gupta wrote:
> yes this warning has started from the beginning till end of the
> calculation. there are 320 electrons in the system.
and ultrasoft PP's, and not of the simplest kind (Y) .
Negative charges are sometimes a consequence of
non-positiveness of the augmentation charges, arising
in their pseudization. It is better not to have them but
they shouldn't be a big problem
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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