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

[Yongjin Shin]

Dear QE developers,

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.

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
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