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<div class="moz-cite-prefix">On 04/09/2013 09:07 AM, Hugo LEVARD
wrote:<br>
</div>
<blockquote
cite="mid:OF01B20F9E.B3A04253-ONC1257B48.00230BE1-C1257B48.002724BC@notes.edfgdf.fr"
type="cite">
<font face="sans-serif" size="2">I am trying to understand an
error occuring
on third order anharmonic calculation with d3.x.</font>
<br>
<font face="sans-serif" size="2">The default example works
perfectly
(q=(1 0 0)), but when I just change the q-point on which the
calculation
is done, I do not always get a result.</font>
<br>
<font face="sans-serif" size="2">With, for instance, q=(0.3 0.2
0.1)</font>
<br>
<font face="sans-serif" size="2">+ In version 4.3.2, the tensor
components
are simply "NaN".</font>
<br>
<font face="sans-serif" size="2">+ In version 5.0.2, the
calculation
fail with an I/O error ("error in routine davcio").</font>
<br>
<font face="sans-serif" size="2">From the panel of q -points I
have tried,
it seems to me that this problem arises when leaving the high
symmetry
line in the BZ.</font>
<br>
</blockquote>
<br>
Dear Hugo,<br>
the d3.x calculation has to be done following a strict order. Did
you precede the d3.x calculation with a phonon calculation at the
same point? With the same prefix and outdir?<br>
<br>
Anyway, please send me the three inputs (pw, ph, d3) as well as any
script you are using to run them and I'll try to reproduce your
problem: without it is impossible to say anything definitive.<br>
<br>
cheers<br>
<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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