My Community

Dear Vasp users and administrators.

I'm now working on the surface calculation of the magnetic materials.
But the calculation was not converged.

I often met convergence problem of the magnetic materials with impurity
or surface calculation.

I want to know the general strategy for the convergence problem of the some magnetic materials like surface and impurities.

I used parameter as below,

IMIX=4
INIMIX=0
AMIX=0.1
BMIX=0.0001
AMIX_MAG=0.1
BMIX_MAG=0.0001

Several scf steps from the start seems approaching convergence but suddenly dE becomes big values.
I think the liner mixing is suitable for such a difficult convergence problem
with small AMIX and BMIX.
How should we fix linear mixing for all scf steps instead of replacing Kerker mixing ?

Sincerely.

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