Orbital polarization correction

FLEUR Forum � User support � Magnetism, Non-collinear calculations, SOC � Orbital polarization correction

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#1 | Orbital polarization correction datum

Sun Mar 27, 2022 11:39 pm

Hello,

Is FLEUR able to include the orbital polarization correction? I found multiple appearances of it in the code, but it doesn't seem to be documented.

Thanks,
Kirill

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#2 | RE: Orbital polarization correction datum

Wed Mar 30, 2022 5:15 pm (Last edited: Wed Mar 30, 2022 8:02 pm)

Dear kirill,

Is this related to that approach? If so: No, we don't have this implemented. The suggestion would be to take the LDA+U path.

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#3 | RE: Orbital polarization correction datum

Tue Apr 05, 2022 11:16 pm

Dear Gregor,

Thank you for your response. I have a somewhat related question: is there a recommended procedure for calculating MAE with LDA+U based on the force theorem? I'm not sure whether the force theorem mode (forceTheorem in the input file) for the magnetic anisotropy is compatible with LDA+U.

Thanks,
Kirill

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#4 | RE: Orbital polarization correction datum

Fri Apr 08, 2022 9:56 pm (Last edited: Fri Apr 08, 2022 9:58 pm)

I actually never thought about this. I think, there is at least no stop built into the code for this case. I suggest to test for a few related cases how good the agreement between force theorem MAE calculations and conventional self-consistent MAE calculations is, just to get a feeling for this.

So, just perform a few self-consistent calculations with different SQAs and compare the total energies instead of the eigenvalue sums in the force theorem mode.

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Magnetic anisotropy, force theorem � � question about the error "inwint"