<br>Hi, Ali.<br>I learned from some literature that Only ion-relaxation should be done if you want to examine defects' properties. You can find a book " Theory of Defects in Semiconductors" which has thorough discussion over this issue .<br>
<br>Hope help.<br><br>Regards<br><br><div class="gmail_quote">On Thu, Aug 20, 2009 at 8:27 PM, ali kazempour <span dir="ltr"><<a href="mailto:kazempoor2000@yahoo.com">kazempoor2000@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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<br>Dear All<br>I make 72 atom supercell to study the effect of vacancy on defect formation energy. If I remove one atom do I run vc-relax or relax calculation only? I mean is this concentratio(1/72=0.013) high that affect the lattice constant also or not?<br>
thanks a lot<br> <br>Ali Kazempour<br>
Physics department, Isfahan University of Technology<br>
84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375</td></tr></tbody></table><br>
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<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><br>