<div class="MsoNormal">In order to select a good number of k-points, one would inspect the convergences of some parameters, e.g. total energy, charge and etcetera, with respect to the number of k-points.<br> <br> In order to keep the accuracy for a unit cell calculation and its respective supercell calculation, one would keep the density of number of k-points generated in the first Brillouin zone (1BZ) of the unit cell for the 1BZ of the supercell. The supercell is larger than the unit cell. The 1Bz of the supercell is smaller than the 1BZ of the unit cell. Thus the number of k-points in the supercell has to be smaller than the number of k-points in the unit cell to keep the same density of the number of k-points.<br> Your,<br> S. Jalali.</div> <br><b><i>jadhikari@clarku.edu</i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Dear Wien users,<br>Just a quick question- Is there
any specific rule distinguishing a small<br>unit cell requiring larger k-mesh from a large unit cell requiring small<br>k-mesh?<br>Thank you.<br>Subin<br>Clark<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail
:s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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