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About MAE

Posted: Tue May 18, 2010 11:24 pm
by vasp16888
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

Re: About MAE

Posted: Wed Sep 11, 2024 2:18 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP