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<div class="moz-cite-prefix">Dear Matthijs,<br>
<br>
if you open the .dyn files, the third line will contain<br>
num_species num_atoms ibrav celldm(1) celldm(2) celldm(3)
celldm(4) celldm(5) celldm(6)<br>
and as you can see celldm(1) is set to zero. You have to set it to
the correct value taken from your pw.x output.<br>
<br>
The best thing though is that you reinstall a more recent version
of QE, where this and a few other bugs have been corrected.<br>
<br>
Giovanni<br>
<br>
<br>
On 02/19/2013 05:53 AM, Matthijs Mentink wrote:<br>
</div>
<blockquote
cite="mid:CADRGwTS178BonQriaQAxi3_CCEDwV94H3N7xtKU6-JzsaGcLpA@mail.gmail.com"
type="cite">
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charset=ISO-8859-1">
Thank you for your quick responses.<br>
<br>
After noting that I had made an unrelated mistake somewhere, which
means recalculation was inevitable, I have decided to simply
define the crystal as mono-clinic (using ibrav = 12) and to
recalculate.<br>
<br>
I've included the pwscf input file and two dyn files that resulted
in the error message. The version I'm using is espresso 5.0.0. <br>
<br>
Thanks again for your assistance.<br>
<br>
Matthias Mentink<br>
PhD candidate<br>
Superconducting magnet group,<br>
Lawrence Berkeley National Laboratory,<br>
Berkeley, CA<br>
<br>
<br>
<div class="gmail_quote">On Thu, Feb 14, 2013 at 1:55 AM, Paolo
Giannozzi <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im">On Thu, 2013-02-14 at 10:35 +0100, Giovanni
Pizzi wrote:<br>
<br>
> I think it should be possible to fix the problem
directly in the<br>
> matdyn files, without rerunning pw and ph.<br>
<br>
</div>
for sure it is not needed to re-run the entire calculation,<br>
but it may be needed to comment out some overzealous check<br>
from q2r.f90 or related routines<br>
<br>
P.<br>
<div>
<div class="h5"><br>
> On 02/14/2013 12:40 AM, Matthijs Mentink wrote:<br>
><br>
> > Dear all,<br>
> ><br>
> > I'm trying to calculate the phonon density of
states as a function<br>
> > of energy of a mono-clinic crystal. I use ibrav
= 0 and define<br>
> > lattice vectors using 'CELL_PARAMETERS {bohr]'.<br>
> ><br>
> > This allows me to do a self-consistent
calculation (pw.x) and phonon<br>
> > dispersion calculations (ph.x) but I run into
trouble when I try to<br>
> > use q2r.x. This is the error message that I get:<br>
> ><br>
> > Error in routine read_file (1):<br>
> > wrong celldm<br>
> ><br>
<br>
> ><br>
> > In the pwscf input file I don't define celldm,
because I use ibrav =<br>
> > 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<br>
> > (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>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
> --<br>
> Giovanni Pizzi<br>
> Post-doctoral Research Scientist<br>
> EPFL STI IMX THEOS<br>
> MXC 340 (Bâtiment MXC)<br>
> Station 12<br>
> CH-1015 Lausanne (Switzerland)<br>
> Phone: <a moz-do-not-send="true"
href="tel:%2B41%2021%2069%2031124" value="+41216931124">+41
21 69 31124</a><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
</div>
</div>
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>
<div class="HOEnZb">
<div class="h5"><br>
<br>
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<br>
<br>
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<pre wrap="">_______________________________________________
Pw_forum mailing list
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<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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