Dear vasp master:
I wanna calculate the MAE (magnetocrystalline anisotropy energy) of some magnetic system, please show me which parameters are important to MAE calculation besides:
===========
MAGMOM = 0 0 3 0 0 3 (two atoms' direction)
LORBMOM = .TRUE.
LNONCOLLINEAR= .TRUE.
LSORBIT = .TRUE.
===========
I am also confusing about the process on how to calculate MAE,
vasp forum said: you have to calculate a converged, non-magentic charge density first, then calculate the total energies corresponding to the requested spin orientations to estimate the energy differences of different spin orientations. Why do a non-magnetic scf first, why not a magnetic scf first?
I am looking forward to your reply, any hint will be greatly appreciated:)
Hui
About MAE
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Re: About MAE
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