Magnetic Anisotropy Energy Calculation in VASP

[farah_shahzadi]

In the context of calculating Magnetic Anisotropy Energy (MAE) using VASP, does the software employ the force theorem method or the torque method? Could anyone provide a detailed explanation of how VASP performs MAE calculations and any specific settings or considerations required for accurate results?

[ferenc_karsai]

Please for that have a look at the following two pages:

wiki/index.php/SAXIS

https://www.vasp.at/wiki/index.php/LSORBIT

Together with an example where the MAE is calculated:
wiki/index.php/Including_the_Spin-Orbit_Coupling

[farah_shahzadi]

i used the method in which we do scf calculations than copy CHGCAR file to other two folders and do Non-collinear calcualtions by changing SAXIS as 100,001 with vasp_ncl . Does vasp uses force theorem here?

[ferenc_karsai]

As I understand it the force theorem was used to add for example spin-orbit coupling on top of non-selfconsistent calculations (see page ten of https://link.springer.com/referencework ... 913-7_73-1).
If you calculate everything self-consistently as in https://www.vasp.at/wiki/index.php/Incl ... t_Coupling then the force theorem is not used.