[Wien] Wien2k and XCrySDen problems (electron density plots)

[Jakob B. Wagner]

Hi all

I'm running Wien2k and XCrySDen (Beta-1.0) compiled on FreeBSD.
When I'm trying to calculate the electron density using XCrySDen everything
is fine and the temporary xc_struc.xxxxx file is created by XCrySDen. But
right after the calculation I got the following error message in XCrySDen:
ERROR: an error occured while trying to update a structure; Error reading
file xx/xcrys_tmp/xc_xxxxx/xc.struc.xxxxx.
I do not have problems with other features - for instance plooting the
crystal structure from w2web via XCrySDen.

Does anyone experienced similar problems and having solutions or suggestions
for improving the result?

Jakob


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Jakob B. Wagner, Ph.D.
FHI-MPG Berlin

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