[Wien] 回复： x symmetry failed

[Hu Qingmiao]

Many thanks to Gavin Abo and Professor Blaha! Following the suggestion of Gavin, my problem is resovled. 
 
Qing-Miao
 

________________________________
 发件人： Gavin Abo <gsabo at crimson.ua.edu>
收件人： A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
发送日期： 2012年5月29日, 星期二, 下午 3:50
主题: Re: [Wien] x symmetry failed
  

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 
> 
>
>_______________________________________________
Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien   
 
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120529/51f55b8e/attachment.htm>