[Wien] (no subject)

[Peter Blaha]

> Can I ask if it is possible to calculate the crystal field splitting
> (octahedral, tetragonal and trigonal) by Wien? Where it is  written or
> if it has  been disscused  in the digest?

Calculate the partial density of states. Split it according the proper
irreducible representations (eg+t2g) as given in the header of the qtl file.
In cases where the bands are reasonable small and different partial DOS
is nicely seperated (for example into eg and t2g) you can estimate this
from the DOS.

Regards
                                      P.Blaha
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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/
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