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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.<br>
<br>
<br>
On 03/18/2011 03:30 AM, Paolo Giannozzi wrote:
<blockquote
cite="mid:19A2931D-A777-45C1-BE35-3091A8375C0F@democritos.it"
type="cite">
<pre wrap="">
On Mar 18, 2011, at 18:24 , Eric Germaneau wrote:
</pre>
<blockquote type="cite">
<pre wrap="">I tried to set "cell_dofree" but the program complains.
</pre>
</blockquote>
<pre wrap="">
</pre>
<blockquote type="cite">
<pre wrap="">
</pre>
</blockquote>
<pre wrap="">
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 +39-0432-558216, fax +39-0432-558222
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</pre>
</blockquote>
<br>
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<br>
<a href="mailto:germaneau@gucas.ac.cn">Dr. Éric Germaneau</a><br>
<br>
College of Physical Sciences<br>
Graduate University of Chinese Academy of Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
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