<div dir="ltr"><div><div><div><div><div><div>Dear Dr. Anton Kokalj<br><br></div>Thank you for the reply.<br></div>I fixed the problem. For some reason, all the elements of my PRIMVEC matrix was zero. When I manually assigned the values, it worked.<br>
</div>Thanks for the help.<br><br></div>Dev<br></div>PhD student<br></div>UMCP<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Apr 5, 2013 at 4:29 AM, <span dir="ltr"><<a href="mailto:xcrysden-request@democritos.it" target="_blank">xcrysden-request@democritos.it</a>></span> wrote:<br>
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1. Re: Error while opening PWscf output file (Tone Kokalj)<br>
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Message: 1<br>
Date: Thu, 04 Apr 2013 16:36:22 +0200<br>
From: Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>><br>
Subject: Re: [xcrysden] Error while opening PWscf output file<br>
To: <a href="mailto:xcrysden@democritos.it">xcrysden@democritos.it</a><br>
Message-ID: <<a href="mailto:1365086182.25021.11.camel@catalyst.ijs.si">1365086182.25021.11.camel@catalyst.ijs.si</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
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On Tue, 2013-04-02 at 21:37 -0400, dev pe wrote:<br>
<br>
> I have concatenated many PWscf output files from a MD run. I am trying<br>
> to open the final file using Xcrysden 1.5.25-semishared. But I keep<br>
> getting the following error message:<br>
><br>
><br>
> ERROR: while executing<br>
> exec /home/user/XCrysden-1.5.25-bin-semishared/bin/gengeom 0 1111111<br>
> xcgengeom.10789<br>
> /home/user/xcrys_tmp/xc_10789/pwo2xsf.xsf.raw<br>
<br>
The problem is likely that in the pw-output to XSF conversion, the<br>
number of animation-steps is wrongly assigned;<br>
<br>
Try a manual conversion, i.e.:<br>
<br>
pwo2xsf.sh -a concatenated-pw-output-file > test.axsf<br>
<br>
check that the ANIMSTEPS's number and the number of PRIMCOORD sections<br>
in the axsf file matches (e.g., to facilitate the check you may grep the<br>
PRIMCOORD and ANIMSTEPS keywords from the file). If you cannot fix the<br>
problem, send me either the axsf or the pw-output-file.<br>
<br>
Regards,<br>
--<br>
Anton Kokalj<br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia<br>
(tel: +386-1-477-3523 // fax:+386-1-477-3822)<br>
<br>
Please, if possible, avoid sending me Word or PowerPoint attachments.<br>
See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
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End of XCrySDen Digest, Vol 63, Issue 2<br>
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</blockquote></div><br></div>