[Wien] struct2cif ?

[Peter Blaha]

There is a struct2cif utility in WIEN2k (contributed by F.Boucher) which
creates a cif file from a struct file.

Of course, it does NOT store anything like RMTs, RKMAX,...

Laurence Marks schrieb:
> Has anyone constructed an inverse of cif2struct? While I know of
> several ways of doing this by hand, it would also be good (in the
> long-term) to have a small utility to do this which, similar to a
> classic cif file, which stores some additional information such as
> RMTs, RKMAX etc. Just a thought.
> 

-- 

                                       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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