I am doing spin-orbit coupling calculations using VASP. I had done magnetic anisotropy calculation but I do not know how to check whether SOC is weak or strong. Any help would be highly appreciated.

As the continuation of this discussion d orbitals PDOS analysis, I am curious about crystal field effects on a given atom by analysing $m_l$ projected DOS, the individual d-orbitals are given with respect to the Cartesian coordinates (not the lattice constants). So if you have, say an octahedrall...

I need to do the alignment of band structures of one 2D monolayer. I have created some vacancies in the 2D monolayer using VASP and calculated the band gap values (GGA) corresponding to different considered vacancies along with the pure monolayer. I understood that for alignment, I need to identi...