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Magnetic Anisotropy Energy Calculation in VASP
Posted: Fri Aug 16, 2024 7:49 am
by 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?
Re: Magnetic Anisotropy Energy Calculation in VASP
Posted: Fri Aug 16, 2024 4:02 pm
by 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
Re: Magnetic Anisotropy Energy Calculation in VASP
Posted: Wed Sep 04, 2024 8:02 am
by 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?
Re: Magnetic Anisotropy Energy Calculation in VASP
Posted: Wed Sep 04, 2024 12:32 pm
by 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.