[Wien] LDA-Fock alpha hybrid functional

[Tran, Fabien]

Hello,

A reasonable value of alpha is between 0 and 0.5. Typically zero or close to zero for metals and in the range 0.15-0.5 for antiferromagnetic correlated systems. There are a certain number of papers in the literature about alpha. Is there a particular reason why you want to use LDA-Fock rather than the popular HSE?


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of hajar.nejatipoor at yahoo.com <hajar.nejatipoor at yahoo.com>
Sent: Sunday, May 23, 2021 8:26 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA-Fock alpha hybrid functional

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<mailto: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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