Best Mixing type of the Potential

 

Brice KENGNI ZANGUIM - 2020-01-10

Helo dear all
I will like to know regarding your experiences what is the best mixing type of potential that can be use during calculation.
Elk propose 3 type that are
- Linear mixing
- Adaptative Linear mixing
- Broyden Mixing

Thanks

 

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  asubedi - 2020-02-21

  For easy nonmagnetic cases, any of the three would get you convergence easily.

  For difficult magnetic cases or when a complicated functional is use, I've found that only linear mixing works.

   

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Andrew Shyichuk - 2020-03-02

Dear Brice, dear asubedi,

From my experience, adaptive mixing and Broyden mixing might behave very differently, even for closed-shell systems. Moreover, convergence with Broyden mixing might depend strongly on broydpm values.

The way I see it - it is fine while it converges. In case of doubts, it might be worth playing around with the parameters.

Regards,
Andrew

 

 https://sourceforge.net/p/elk/discussion/897820/thread/1edb7a3de0/