[Wien] (no subject)

[Jorissen Kevin]

The bug that is mentioned is somewhere in the self-consistency loop, not
in the initialization.
The symmetry operations are appended to the struct-file after symmetry,
when you click 'view case.outputs and copy symmetry operations' or sth
similar, NOT by sgroup.
Sgroup is able to find them, but is only used to check the lattice and
space group of your system, not to provide symmetry operations.

Kevin.


-----Oorspronkelijk bericht-----
Van: genghua [mailto:hgeng at iccas.ac.cn] 
Verzonden: zaterdag 30 augustus 2003 11:42
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] (no subject)


dear wien user
   when I run sgroup,result is fause.spacegroup is c2/m,but wien2k show
no symmetry operation.is it because crystal is b-base-centered (
monoclinic
[WARNING: monoclinic CXZ has a bug and MAY give wrong results!!] and
what can I do ?
 

 

           genghua
           hgeng at iccas.ac.cn