[QE-developers] Question on mixing parameters for magnetization density during scf calculation

[Paolo Giannozzi]

On Thu, Apr 7, 2022 at 6:27 PM Yongjin Shin <yongjinshin at uchicago.edu>
wrote:


> I was wondering whether there is a way to make a tunable parameter
> specifically for spin densities between iterations. There is an input
> parameter 'mixing_beta,' but would there be a way to change the
> magnetization density.
>
> This is because  I have been working on cobaltite oxide perovskites, where
> the energetics sensitively depends on the spin densities. I often find that
> convergence is not achieved, and the energy value changes with updated spin
> densities. So, like the mixing_beta parameter, I wonder whether the mixing
> parameter for magnetization density can be defined separately.
>

I think what you propose can be done, but not without some changes to the
code. Currently the total charge density and the magnetization density are
mixed in the same way, with the same mixing parameter

Paolo

>
> Best regards,
>
> Yongjin
>
>
> *Yongjin Shin*,
>
> *Postdoctoral Researcher*
>
> University of Chicago
>
> Pritzker School of Molecular Engineering
>
> 5640 South Ellis Ave. Chicago, IL 60637
>
> Mobile: (224) 714-9755
>
> yongjinshin at uchicago.edu | yjshin90 at gmail.com
> ________________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian people
>  and expresses its concerns about the devastating effects that
> the Russian military offensive has on their country and on the
> free and peaceful scientific, cultural, and economic cooperation
> amongst peoples.
> _______________________________________________
> developers mailing list
> developers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/developers
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20220410/b62d28e7/attachment.html>