convergence problem of the surface of magnetic material (linear mixing)
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convergence problem of the surface of magnetic material (linear mixing)
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.
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.
Last edited by okuno on Wed Oct 17, 2012 10:20 am, edited 1 time in total.
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- Global Moderator
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- Joined: Mon Nov 18, 2019 11:00 am
Re: convergence problem of the surface of magnetic material (linear mixing)
Hi,
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