[Wien] polymers in wien2k

[Peter Blaha]

If you can model your system with a unit cell which you can treat on
your computer, the answer is YES.

Also the atoms of a polymer (or nanostructure) have atomic positions
and you have to put them in. WIEN2k can also import x,y,z or cif files,...
but if you don't know "where" your atoms are, WIEN2k cannot help you.

taiiebeh molarooy schrieb:
> 
> 
> Dear Wien2k users,
> Hi,
> Is it possible to use wien2k package for calculation on polymers or 
> nanostructures?
> if it is possible, in that case how do you give atomic positions in 
> StructGen file?
> Thank you very much in advance.
> Best Wishes,
> 
>                                                                                               
> 
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-- 

                                       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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