[Wien] Including split-positions into the struct-file?

[Peter Blaha]

> I found the reason I had so much trouble with my CuB23-structfile: all of the
> copper positions and some of the boron ones are split-positions, i.e., they
> only occur in every other cell. I do have the allocation values.
>
> Is there a way to include those positions into the Wien-structfile short of
> constructing a gigantic supercell?

No! In our methods either there is an atom or it is not. Some properties
(a DOS) can be modelled by "CPA" methods, but this works only for
"average" properties to some extend, not for local properties.


                                      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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