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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

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.