[Wien] Constructing lattice harmonics from "real" spherical harmonics

[Peter Blaha]

>         I am going to find out how the WIEN get the projected-DOS( e. g. dz2, dxy, dyz, etc).
> Would you kindly tell me is there any relationship between the el-em combinations and
> d-splitting or p-splitting in projecting DOS?

The d or p splitting is a property of the pointgroup of the specific
lattice site. In case.outputs you find these pointgroups for all your atoms.

Now get yourself a good group theory book, which lists all pointgroup tables
and than hopefully you find for each irreducible representation the
characters, but in good tables also some "basis" functions, denoted by
x,y,z and xy,xz,z^2,...). From this info you can "read" how your p and d
contributions split into which irreducible representations.

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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