[Wien] About isplit!!

[Peter Blaha]

> Up to my Knowledge t2g=dxy+dyz+dxz and eg=dx2y2+dz2 therefore I think without
> changing isplit you can easily plot t2g orbital as a sum of dxy,dyz,dxz
> orbitals and eg orbital as a sum of dx2y2 and dz2 orbitals.

Yes, this is basically the way to do!!! (Make sure, that the x,y,z axes
point towards the next ligands).

Do NOT change ISPLIT to 2. This may NOT give proper eg/t2g splittings when
the symmetry is not correct.



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