Dear Paolo, I did use cold smearing and the output shows the smearing contribution (which is almost -0.01 RY (I don't know what negative sign means)). However, my concern is the effect of cold smearing on DOS. Does using "cold smearing" change DOS. If positive, I was wondering whether it adds some specific parts to it or it changes DOS radically. I really really appreciate your help. Yours Mashiat 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110407/7e7ea0e4/attachment.htm
