[xcrysden] Error Opening Cube File

[Tone Kokalj]

On Fri, 2010-08-06 at 11:46 -0700, Christopher Rowan wrote:
>         Hello,
>         
>         I have been struggling at getting XCrySDen version 1.5.17 to
>         open the cube files that Denchar outputs, which it claims is
>         in Gaussian 98 cube file format and that XCrySDen can open.
>         The files are labeled: SystemLabel.DRHO.cube,
>         SystemLabel.RHO.cube and SystemLabel.WF1.cube.  (I am doing
>         some calculations with SIESTA, and interested in visualizing
>         the orbitals.)  The error message is:
>         
>         ERROR: ERROR: An Error occured, while reading XSF
>         file /home/chrisr/xcrys_tmp/xc_
>         32537/denpot.xsf.raw
>         
>         and nothing is loaded.

I suspect there should be some format incompatibility with the denchar
generate cube files and the one xcrysden expects. Please send me a small
cube file generated by denchar, so that I may inspect the problem.

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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