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?<br>
<br>Thank you very much,<br>Tram<br><h1 class="article-title"></h1><br><div class="gmail_quote">On Fri, May 20, 2011 at 12:06 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im"><br>
On May 20, 2011, at 24:34 , Tram Bui wrote:<br>
<br>
> "charge is wrong: smearing is needed". Would you please<br>
> give me some information on how to solve this error?<br>
<br>
</div>use smearing<br>
<div class="im"><br>
> I have enclosed the input file here<br>
<br>
><br>
<br>
</div>really?<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br>