[Wien] sgroup case.struct error (degenerated basis)

[B. Yanchitsky]

One of the vectors (a,b,c) is too short, or one of the angles (alpha,beta,gamma)
is too small (acute), thus 3 vectors are coplanar.
Check, please, that all is ok with format of your struct file, especially header.
If that is the case, send me (yan at im.imag.kiev.ua) your struct file.

Best,
Bogdan Yanchitsky


L. D. Marks wrote:
> I am trying to setup a calculation in space group 187 P-6m2 and I'm
> getting the above error from line 79 of sgroup.c (gcc -O compilation).
> Any suggestions.
> 
> Note: if you have an old email address for me, please note that "nwu" has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
>