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Dear Seyed Mojtaba Rezaei Sani,<br>
<br>
Thank you for your reply.<br>
No I did not set <tt>cell dynamics='damp-w'<br>
But I figure that </tt>cell_dofree corresponds to <tt>the
Cartesian axis and not to the cell.<br>
So it may not work.<br>
Anyway, I solved this issue by calculating energy of structures
with different lattice parameters.<br>
Thanks again,<br>
Best,<br>
<br>
Éric.<br>
</tt><br>
On 05/24/2011 01:44 AM, Seyed Mojtaba Rezaei Sani wrote:
<blockquote
cite="mid:BANLkTikUN4T3phVdK1r_nCRbP9L7Gs02vQ@mail.gmail.com"
type="cite">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 moz-do-not-send="true"
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>
<blockquote type="cite"> </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 moz-do-not-send="true" href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a moz-do-not-send="true" href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><div class="im">
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<span style="color: rgb(102, 102, 102);"><span></span><span></span>==========================================</span><br
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<div>
<font color="#888888">
<span style="color: rgb(102, 102, 102);">Seyed Mojtaba Rezaei
Sani</span><br style="color: rgb(102, 102, 102);">
<span style="color: rgb(102, 102, 102);">Computational
Condensed Matter Research Lab</span><br style="color:
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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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