[Wien] How to construct a Pt(111) surface

[Peter Blaha]

In "example_struct_files" there is a 23-layer Gold(111) surface struct 
file. Most likely, you should NOT start with that many layers, but in 
particular when you want to study impurities, restrict yourself toas few 
layers as possible (3-5) and then use "supercell" to generate a supercell 
in xy direction for your impurity calculation.

>     I want to construct a Pt(111) surface and study impurities on it. Could
> anyone tell me how to construct Pt(111) surface using wien2k and make a
> supercell calculation with impurities?


                                      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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