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<div class="moz-cite-prefix">On 04/09/2013 10:56 AM, Hugo LEVARD
wrote:<br>
</div>
<blockquote
cite="mid:OFAB6DEAD0.B68A12E7-ONC1257B48.00302A33-C1257B48.003125C7@notes.edfgdf.fr"
type="cite">
<br>
<font face="sans-serif" size="2">Thank you for you quick answer.</font>
<br>
<br>
<font face="sans-serif" size="2">I enclose the file, that is the
exact
file provided in the downloaded package to run the example (14
in versin
4.2.1), with only a small modification.</font>
<br>
<font face="sans-serif" size="2">Indeed, as you will see, I just
substitute
the X-points coordinates by some other coordinates, for the d3.x
(line
199) and the phonon calculation (line 181).</font>
<br>
<font face="sans-serif" size="2">Or perhaps</font><br>
</blockquote>
<br>
Thank you for reporting,<br>
there was indeed a bug triggered when the crystal has symmetry but
the small group of the q-point has no symmetry. You can replace
PHonon/D3/d3_setup.f90 with the version I've just uploaded to the
SVN:<br>
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<a
href="http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F%2Acheckout%2A%2Ftrunk%2Fespresso%2FPHonon%2FD3%2Fd3_setup.f90&revision=10127"><http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F%2Acheckout%2A%2Ftrunk%2Fespresso%2FPHonon%2FD3%2Fd3_setup.f90&revision=10127</a>><br>
and recompile the D3 code to fix the problem. <br>
<br>
bests<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
</pre>
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