I'm so sorry I forgot the file:) here it is. And I have added the variables of : occupations='smearing', and degauss=0.01. And the calculation ran fine. It gave me a total energy value for Cs of 0.01301261 Ry. does it seem trustable?
Thank you very much, Tram On Fri, May 20, 2011 at 12:06 AM, Paolo Giannozzi <giannozz at democritos.it>wrote: > > On May 20, 2011, at 24:34 , Tram Bui wrote: > > > "charge is wrong: smearing is needed". Would you please > > give me some information on how to solve this error? > > use smearing > > > I have enclosed the input file here > > > > > really? > > 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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110520/12060535/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: cs1.in Type: application/octet-stream Size: 509 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110520/12060535/attachment.obj
