[Wien] xyz2struct

[Peter Blaha]

> Dear wien2k users,
> Would someone explain me how to change xyz files to struct files.

There's a utility   xyz2struct   in WIEN2k.
However, it may need some tailoring and handwork from your side and
you may have to look into the code. Also, it justs puts the x,y,z coordinates
into WIEN2k format, but you need to select proper lattice type, lattice
constants, spheres,...

                                      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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