Dear Eric<br><br>May be variable-cell optimization has broken the starting
symmetry of the cell. did you set <tt>cell dynamics='damp-w'</tt> ?<br><br><div class="gmail_quote">On Sat, Mar 19, 2011 at 6:15 AM, Eric Germaneau <span dir="ltr"><<a href="mailto:germaneau@gucas.ac.cn">germaneau@gucas.ac.cn</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div bgcolor="#ccccff" text="#000000">
I'm sorry I had to provide more details.<br>
I use the last version (4.2.1).<br>
I set ibrav=4, calculation='vc-relax' and cell_dofree = 'x' (I also
tried xy).<br>
The program crash with the following message:<br>
<br>
<i> from checkallsym : error # 2<br>
not orthogonal operation</i><br>
<br>
What I'd like to do is to optimized the lattice parameter "a" and
keep "c" constant.<br>
Thanks,<br>
<br>
Eric.<div class="im"><br>
<br>
<br>
On 03/18/2011 03:30 AM, Paolo Giannozzi wrote:
</div><blockquote type="cite"><div class="im">
<pre>On Mar 18, 2011, at 18:24 , Eric Germaneau wrote:
</pre>
</div><div class="im"><blockquote type="cite">
<pre>I tried to set "cell_dofree" but the program complains.
</pre>
</blockquote>
<pre></pre>
<blockquote type="cite">
<pre></pre>
</blockquote>
</div><pre>which version of which code complains how when you
set cell_dofree to what?
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><div class="im">
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</blockquote><div class="im">
<br>
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<br>
<a href="mailto:germaneau@gucas.ac.cn" target="_blank">Dr. Éric Germaneau</a><br>
<br>
College of Physical Sciences<br>
Graduate University of Chinese Academy of Sciences<br>
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