Thank you for clarification of my understanding.<br>Regards,<br>H.P<br><br><div><span class="gmail_quote">On 7/17/07, <b class="gmail_sendername">Nicola Marzari</b> <<a href="mailto:marzari@mit.edu">marzari@mit.edu</a>> wrote:
</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br><br>Dear All,<br><br>an additional comment here - all smearing schemes will converge
<br>to the same identical result in the limit of zero smearing/temperature,<br>and accurate sampling.<br><br>The tetrahedron method is not a smearing scheme, but again all correct<br>calculations hsould converge to the same value.
<br><br>This has been often repeated, but it is worthwhile testing all<br>of this on one's own, to figure out what is really happening.<br><br> nicola<br><br><br><br><br>lan haiping wrote:<br>> Dear George,
<br>> I am not familiar with all these smearing scheme, and just try to<br>> explain as far as i know.<br>> When we do calculation with "smearing", fractional occupations are allowed.<br>> For different smearing scheme, the occupation functions are defined
<br>> differently.<br>> So, it should be nonsense to discuss the absolute values of fermi<br>> energy obtained from different smearing schemes.<br><br>--<br>---------------------------------------------------------------------
<br>Prof Nicola Marzari Department of Materials Science and Engineering<br>13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA<br>tel 617.4522758 fax 2586534 <a href="mailto:marzari@mit.edu">marzari@mit.edu
</a> <a href="http://quasiamore.mit.edu">http://quasiamore.mit.edu</a><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum">
http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">
lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>