On Apr 6, 2011, at 22:14 , mashiat alaaii wrote: > Since scf gave me this error: "charge is wrong, smearing in needed", > and I could not fix it by adding the number of the bands or number > of electrons, I used cold smearing with degauss=0.018.
if the code says "smearing is needed", smearing is needed. Are you sure you used it? what the code uses should be reprinted on output 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
