How to optimize AMIX_MAG and BMIX_MAG

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JohnnyTsien · #1 Post by **JohnnyTsien** » Sun Apr 11, 2010 3:15 am

Dear Colleagues,

I am calculating magnetic metal oxide slabs.

I've read the vasp manual and learned how to optimize AMIX and BMIX by grep "average eigenvalues" OUTCAR.

I am wondering if there is general approaches like this for AMIX_MAG and BMIX_MAG?

Thanks,
Johnny

#2 Post by **admin** » Mon Apr 12, 2010 10:41 am

there is no general approach to find the optimum for the magnetic mixing parameters. You can however proceed as for the standard values and choose a spin enhancement factor of 4 as compared to the charge density mixing parameters. If this is still too large, the spin dnesity mixing parameters have to be reduced even further.

JohnnyTsien · #3 Post by **JohnnyTsien** » Mon Apr 12, 2010 2:48 pm

Thank you, administrator!