[Wien] DOS of states in an arbritrary coordinate system

[Peter Blaha]

> is it possible to obtain the partial DOS with real d orbital character in a
> new local system of reference which is related to the old system (chosen by
> WIEN2k for the scf calculation) by a general rotation ?

In principle the program   QTL can do this. You need to be able to specify
a proper input file for this. See the UG, the examples and recent
explanations in this mailing list.

                                      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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