[xcrysden] Error while opening PWscf output file

[Tone Kokalj]

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)

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