<html><body><p>Dear Amir, </p><p>The matrices for symmetry operations are meant so that </p><p>you multiply the symmetry matrix and the column vector </p><p>of your direct coordinates and you get a new column vector </p><p>of new coordinates of a point that is symmetrical to the original </p><p>point. Within your unit cell you can use x supercell and </p><p>specify only 1 x 1 x 1 supercell with zero shift and zero vacuum </p><p>(choose P for lattice). </p><p>HTH </p><p>Tomas </p><p><br></p><blockquote><div><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><pre style="font-family: courier, 'courier new', monospace; font-size: 14px; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;">Dear Wien2k users</pre><pre style="font-family: courier, 'courier new', monospace; font-size: 14px; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;"><br></pre><pre style="font-family: courier, 'courier new', monospace; font-size: 14px; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;">How can i generate equivalent positions for
a atom or different atoms using symmetry operation at the end of "case.struct" file?</pre><pre style="font-family: courier, 'courier new', monospace; font-size: 14px; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;"><br></pre><pre style="font-family: courier, 'courier new', monospace; font-size: 14px; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;">Please guide me.</pre><pre style="font-family: courier, 'courier new', monospace; font-size: 14px; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;">With best,</pre><pre style="font-family: courier, 'courier new', monospace; font-size: 14px; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;">Amir</pre></div></div>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</blockquote></body></html>