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

[Peter Blaha]

> I found a serious self-inconsistency of symmetry calculation when I use
> wien2k to calculate antiferromagnetic CoO, a monoclinic structure crystal.
> In the primitive cell of whom, there are 4 atoms, one Co up (1), one Co down
> (2), and two O. To make sure that the input structure is right, I use a P
> type lattice and stated all atoms in the unit cell as input. The sgroup
> calculation gives the right space group which is consistent with the
> experiment reported. But when I run symmetry, the output does not state
> right point group for Co2 and O, which stops the program midway. It is quite
> strange.

Please read the FAQ page at our web-site!


                                      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/
--------------------------------------------------------------------------