[Wien] x symmetry failed

[Gavin Abo]

Someone more experienced may confirm, but the solution is believed to be 
as follows.

Edit rstruct.f as described at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015492.html

or use the replacement file at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015369.html

Instructions for replacing the file at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015496.html

Also, I believe you forgot to select units of angstrom instead of bohr 
for your lattice parameters.  So you might want to check your structure 
in xcrysden.

On 5/28/2012 10:25 PM, Hu Qingmiao wrote:
> Dear Wien2K user,
>   
> I'm trying to calculate Cr2O3 with Rhombohedral structure. The initiation process stoped at "x symmetry" with error message: " ERROR: negative position in rstruc. Please report".  I couldn't find any error in the structure file since "nn" and "sgroup" finished successfully. Could you please help? Attached please find my structure file.
>   
> Thanks in advance.
>   
> Yours sincerely,
> Qing-Miao Hu
>   
> Institute of Metal Research, Chinese Academy of Sciences
> Wenhua Road 72, Shenyang 110016, China
>
>
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