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