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I am looking to calculate the magnetic anisotropy energy (MAE) using VASP. Specifically, I need guidance on how to perform calculations for different angles. Which tag should be used to determine the angle (e.g., 90° or 0°)? Is it assigned via the SAXIS tag or some other parameter?

The MAE is calculated as follows:

MAE=E(θ=90∘)−E(θ=0∘)MAE=E(θ=90∘)−E(θ=0∘)

Could someone please provide detailed guidance on how to set this up in VASP?

Dear farah_shahzadi,

You can find on the VASP wiki an example of how to compute the magnetocrystalline anisotropy energy, https://www.vasp.at/wiki/index.php/Incl ... t_Coupling, as well as an example case for helping you understand how to do ir. Together with the pages for SAXIS and LSORBIT there should be enough information for how to setup your calculations.

Kind regards,
Pedro