Hi all,
Is it possible to calculate atom resolved magnetocrystalline anisotropy energy with VASP? Does E_soc which is printed for each atom i the OUTCAR file when spin-orbit coupling is incorporated refer to on-site energy due to spin-orbit interaction? I want to calculate a figure similar to figure 6 in the paper "J. Phys.: Condens. Matter 26 (2014) 386002" which used EMTO-KKR code to get atom resolved MAE. I will highly appreciate any information in this regard.
Thank you so much.
kind regards,
Biswanath
Atom resolved magnetocrystalline anisotropy energy?
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Re: Atom resolved magnetocrystalline anisotropy energy?
In Phys. Rev. B 82, 094409 (and refs. to previous papers therein) one can find quite extensive description
on how to get atom resolved MAE out of VASP output.
on how to get atom resolved MAE out of VASP output.