<html><body><br><p>Dear Bing, </p><p>if you specify rhombohedral unit cell in wien2k, you in fact should specify its </p><p>hexagonal "envelope"</p><p>see e.g. <a href="https://www.google.cz/search?q=hexagonal+rhombohedral&biw=1280&bih=907&tbm=isch&imgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%25252F%25252Fwww.uwgb.edu%25252Fdutchs%25252Fsymmetry%25252Frhombo-lattice.htm&source=iu&pf=m&fir=HMiSEmYJfF6VjM%253A%252C3s1oUcASQm014M%252C_&usg=__Iqt4W5D2LRBF4eqpyWtaCeCZ5sU%3D&dur=183">https://www.google.cz/search?q=hexagonal+rhombohedral&biw=1280&bih=907&tbm=isch&imgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%25252F%25252Fwww.uwgb.edu%25252Fdutchs%25252Fsymmetry%25252Frhombo-lattice.htm&source=iu&pf=m&fir=HMiSEmYJfF6VjM%253A%252C3s1oUcASQm014M%252C_&usg=__Iqt4W5D2LRBF4eqpyWtaCeCZ5sU%3D&dur=183</a> </p><p>So you should leave the hexagonal unit cell, but only the coordinates </p><p>X,Y,Z of atoms must be in rhombohedral coordinates. </p><p>Tomas</p><br><blockquote>Dear Wien2k user, <br>Please use the SETSTRU program from Bilbao suite of programs<br>(http://www.cryst.ehu.es/) to change the settings of your cell. <br><br>-----Original Message-----<br>From: wien-bounces@zeus.theochem.tuwien.ac.at<br>[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] On Behalf Of Bing Zhou<br>Sent: Thursday, September 25, 2014 3:27 PM<br>To: A Mailing list for WIEN2k users<br>Subject: [Wien] a question about the conversion from hexgonal structure to<br>rhombohedral one<br><br>Dear all,<br><br>I have to transform the boracite structure in hexgonal symmetry to its<br>equivalent structure in rhombohedral symmetry (space group 161, R3c),<br>otherwise init_lapw will give extremely small RMT for B and O atoms.<br>However, after running "x hex2rhomb" for the conversion, it seems to only<br>calculate the atomic coordinates in rhombohedral system from original<br>hexgonal ones, but the unit cell parameters were not changed at all.<br>So my question is: how can I also change the unit cell?<br><br>Thanks!<br>Bing<br>_______________________________________________<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:<br>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br><br><br>-----<br>No virus found in this message.<br>Checked by AVG - www.avg.com<br>Version: 2014.0.4744 / Virus Database: 4007/8025 - Release Date: 08/12/14<br>Internal Virus Database is out of date.<br><br><br><br>-----<br>No virus found in this message.<br>Checked by AVG - www.avg.com<br>Version: 2014.0.4744 / Virus Database: 4007/8025 - Release Date: 08/12/14<br>Internal Virus Database is out of date.<br><br>_______________________________________________<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>