I believe that you have asked us about the calculation for an isolated atom sometimes ago. It was about C. You should have done the same approach. -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Fri, May 20, 2011 at 4:40 PM, Tram Bui <trambui at u.boisestate.edu> wrote: > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
