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<div class="moz-cite-prefix">Hi,<br>
there was such a problem in earlier versions but it should have
been fixed in recent ones. Which version of quantum espresso are
you using?<br>
<br>
Could you also post the first few lines of your prefix-matdyn1
file, and your pw and ph input/output files? For the future it is
better to run with new versions, but I think it should be possible
to fix the problem directly in the matdyn files, without rerunning
pw and ph.<br>
<br>
Best,<br>
Giovanni Pizzi<br>
<br>
<br>
On 02/14/2013 12:40 AM, Matthijs Mentink wrote:<br>
</div>
<blockquote
cite="mid:CADRGwTRsGOu55CqMZ57uunrEQ-nK7Gk0-EviP113sBOj1bnZDQ@mail.gmail.com"
type="cite">
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Dear all,<br>
<br>
I'm trying to calculate the phonon density of states as a function
of energy of a mono-clinic crystal. I use ibrav = 0 and define
lattice vectors using 'CELL_PARAMETERS {bohr]'.<br>
<br>
This allows me to do a self-consistent calculation (pw.x) and
phonon dispersion calculations (ph.x) but I run into trouble when
I try to use q2r.x. This is the error message that I get:<br>
<br>
<i>Error in routine read_file (1):<br>
wrong celldm</i><br>
<br>
In the pwscf input file I don't define celldm, because I use ibrav
= 0, but q2r seems to have a problem with that.<br>
<br>
Is there any way to fix this? Would it work if I start from
scratch (not a very appealing option) and use ibrav = 12?<br>
<br>
thanks in advance,<br>
<br>
Matthias Mentink<br>
PhD candidate<br>
Superconducting magnet group, <br>
Lawrence Berkeley National Laboratory, <br>
Berkeley, CA<br>
<br>
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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