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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="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015492.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015492.html</a><br>
<br>
or use the replacement file at:<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015369.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015369.html</a><br>
<br>
Instructions for replacing the file at:<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015496.html">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
cite="mid:1338261925.78513.YahooMailNeo@web110514.mail.gq1.yahoo.com"
type="cite">
<pre wrap="">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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</pre>
</blockquote>
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