[Wien] BFS Theory (Bozzolo-Ferrante-Smith) for Alloys and Wien2k

[Ghosh SUDDHASATTWA]

Dear Users, 

May I kindly ask if anybody has ever tried implementing the Equivalent
Crystal Theory originating from Bozzolo-Ferrante-Smith theory of alloys for
enthalpy of calculations? I am wondering if this implementation is possible
in Wien2k? 

Obviously No, as BFS is semi-empirical. 

However, I kindly seek some suggestions on the Wien2k implementation

Regards 

Suddhasattwa 

 

 

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