<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Many thanks to Gavin Abo and Professor Blaha! Following the suggestion of Gavin, my problem is resovled. </span></div><div><span></span> </div><div><span>Qing-Miao</span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <b><span style="font-weight: bold;">发件人：</span></b> Gavin Abo <gsabo@crimson.ua.edu><br> <b><span style="font-weight: bold;">收件人：</span></b> A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">发送日期：</span></b> 2012年5月29日, 星期二, 下午 3:50<br> <b><span style="font-weight: bold;">主题:</span></b> Re: [Wien] x symmetry failed<br> </font> </div> <br><div id="yiv1616875564">
<div>
Someone more experienced may confirm, but the solution is believed
to be as follows.<br>
<br>
Edit rstruct.f as described at:<br>
<a class="yiv1616875564moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015492.html" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015492.html</a><br>
<br>
or use the replacement file at:<br>
<a class="yiv1616875564moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015369.html" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015369.html</a><br>
<br>
Instructions for replacing the file at:<br>
<a class="yiv1616875564moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015496.html" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015496.html</a><br>
<br>
Also, I believe you forgot to select units of angstrom instead of
bohr for your lattice parameters. So you might want to check your
structure in xcrysden.<br>
<br>
On 5/28/2012 10:25 PM, Hu Qingmiao wrote:
<blockquote type="cite">
<pre>Dear Wien2K user,
I'm trying to calculate Cr2O3 with Rhombohedral structure. The initiation process stoped at "x symmetry" with error message: " ERROR: negative position in rstruc. Please report". I couldn't find any error in the structure file since "nn" and "sgroup" finished successfully. Could you please help? Attached please find my structure file.
Thanks in advance.
Yours sincerely,
Qing-Miao Hu
Institute of Metal Research, Chinese Academy of Sciences
Wenhua Road 72, Shenyang 110016, China</pre>
<br>
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