<html><body><p>Dear Mhdi Salmani Hirmand, </p><p><br></p><p>The rhombohedral structure is defined in Wien2k using its hexagonal </p><p>"envelope" (see second figure at <br>http://www.mx.iucr.org/iucr-top/comm/cteach/pamphlets/5/node3.html )<br></p><p>Only the positions of atoms inside the cell must be given in rhombohedral </p><p>coordinates. </p><p>Optimization of rhombohedral cell is replaced by optimizing its hexagonal envelope.</p><p>Hope this helps </p><p>Tomas </p><p><br></p><p>---------- Původní zpráva ----------<br>Od: MAHDI SALMANI HIRMAND <mahdisa_right@yahoo.com><br>Datum: 2. 1. 2014<br>Předmět: [Wien] x-optimize for rhombohedral cases</p><br><blockquote><div><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>Dear Wien2k,</div><div>Please let me know how i can optimize Volume and alpha angle of a rhombophedral compounds.</div><div>Your's,</div><div>Mahdi<br></div></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>