[xcrysden] XCrySDen Digest, Vol 63, Issue 2

[dev pe]

Dear Dr. Anton Kokalj

Thank you for the reply.
I fixed the problem. For some reason, all the elements of my PRIMVEC matrix
was zero. When I manually assigned the values, it worked.
Thanks for the help.

Dev
PhD student
UMCP


On Fri, Apr 5, 2013 at 4:29 AM, <xcrysden-request at democritos.it> wrote:

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