[xcrysden] Error parsing AXSF file

[Tone Kokalj]

On Tue, 2009-05-12 at 15:32 +0200, Lorenzo Paulatto wrote:
> Dear Tone and everybody,
> I have a huge pw.x output file, generated by concatenating many output  
> files, that is succesfully converted to AXSF by the pw2xsf converted, yet  
> it cannot be parsed by xcryden correctly (An error occurred while parsing  
> AXSF file $filename).

The problem is the concatenation of many pw.x output files into one. The
pwo2xsf.sh then finds more than find instance of CELL_PARAMETERS record
and mistakenly thinks it is a variable-cell output file and creates an
invalid variable-cell XSF file (this one should have same number of
PRIMVEC and PRIMCOORD sections). 

The solution is easy: delete all but one instance of PRIMVEC sections
from the AXSF file (also delete the index suffix after the PRIMVEC
keyword). 

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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