[Wien] LDA-Fock alpha hybrid functional

Peter Blaha pblaha at theochem.tuwien.ac.at
Sun May 23 08:20:27 CEST 2021


alpha is an input parameter (case.inhf) and you can set any value you want.
But make sure you have a good reason to set it to something specifically.

Am 23.05.2021 um 08:17 schrieb hajar.nejatipoor at yahoo.com:
> Hello,
> 
> I have a question about hybrid functionals in Wien2k.
> As written in user guide, there are two possible choices for alpha 
> parameter in LDA-Fock alpha hybrid functional, alpha=0.35 and alpha=0.5.
> I want to know, is it possible to select different alpha values in 
> LDA-Fock alpha functional or not?
> 
> Thank you for your response in advance.
> 
> Bests
> 
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