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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>
    <div class="moz-signature">-- <br>
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          <em>
            Be the change you wish to see in the world<br>
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          <small>
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              — Mahatma Gandhi —<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>
          <br>
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                Please consider the environment before printing this
                email.<br>
                Considérez svp l'environnement avant d'imprimer cet
                email.
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