<br><br><div class="gmail_quote">On Sun, Apr 22, 2012 at 6:40 AM, Farzad Molani <span dir="ltr"><<a href="mailto:farzad_c81@yahoo.com">farzad_c81@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font:inherit"><div>Hi,</div>
<div>in both cases a, b and c are semilar, just smearing is different, in both case I used 0.01 for smearing. so why I get differnt results for total energy?<br></div></td></tr></tbody></table></blockquote><div><br></div>
<div>are your calculations converged with respect to the number of k-points?</div><div><br></div><div>axel.</div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font:inherit"><div><br>Farzad Molani,<br>Ph.D Student,<br>Department of Theoretical Physical Chemistry,<br>K. N. Toosi University of Technology,<br>
Tehran, Iran.<br>Tel.: 009891 4442 3308<br>Tel.: 009821 2306 4280 <br>Fax: 009821 2285 3650 <br>Web: <a href="http://www.chem.kntu.ac.ir/~sjalili:/" target="_blank">http://www.chem.kntu.ac.ir/~sjalili:/</a></div></td></tr>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Dr. Axel Kohlmeyer <br><a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>
<br>College of Science and Technology<br>Temple University, Philadelphia PA, USA.<br>