[Wien] a serious problem about "symmetry" for antiferromagnetic CoO in wien2k calculation

[Peter Blaha]

> I followed your suggestion and selected an angle a little bit smaller and
> larger than 90. But the symmetry still does not work and the error
> information is still that"-3 missing".

Update your WIEN2k version!!
I do not get the "-3 missing", though I admit I still have problems with
your struct file, but this might be because of the format you sent the
struct file.
In any case, CXZ monoclinic should be checked with doubled P type lattice.
You can use supercell to create it. This setup works without problem.

>
> Actually, a problem appears from the very beginning when I accepted the
> structure file the program suggested. An error information "Error -
> incorrect space group symbol" appeared at that time. The space group
> calculated by sgroup is 12c2/m. Then I do "nn" and "sgroup", it is still
> fine. But for "symmetry", I was told "-3 missing".


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------