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Zeeman effect in openmx
Date: 2023/12/08 15:59

Dear OPENMX community,

I'm using OpenMX to calculate systems with magnetic fields.
However, I have problems applying the magnetic field to the spin and orbital moments together.

I'd like to apply the magnetic field to a ferromagnetic state, which I obtained from constraint DFT calculation.
I also checked that it didn't change the direction when I released the constraint.
But when I turn on the magnetic field on spin and orbital moments about 0-20T,
there are always tilting angles of the final direction of calculated moments away from my desired direction.
The direction of the magnetic field is just along the direction of the initial ferromagnetic state.

I'd like to know how OpenMX implements the Zeeman effect.
By modifying the Hamiltonian as
H = H_DFT - g\sum_i M_i B_i (M=2S+L)
or some other ways.

If it's the former case,
is the g just a scalar or a tensor?

With best regards
Lingzhi ZHANG
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