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 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
