[Wien] Formation energy of a deffective lattice

[Peter Blaha]

http://www.wien2k.at/reg_user/faq/cohesive.html

Ricardo Faccio schrieb:
> Hi 
> 
>     I'm performing calculations for defective supercells.  
> 
> The formation energy for a system could be=  
> 
> E(defect_formation)=E(defective)-[E(bulk)+E(isolated_atom)].  
> 
>     My problem is related with the total energy for an isolated atom, 
> Wien take as a reference the average potential of the supercell, but how 
> to deal with it in the case of a single atom. So, how can I perform a 
> calculation for an isolated atom in order to be considered in the 
> previous formula? 


                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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