[Wien] LDA-Fock alpha hybrid functional

hajar.nejatipoor at yahoo.com hajar.nejatipoor at yahoo.com
Sun May 23 08:26:36 CEST 2021


 Thank you so much for your response.
    On Sunday, May 23, 2021, 10:50:34 AM GMT+4:30, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:  
 
 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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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