I am running VASP calculations involving transition metal atoms in which there are multiple unpaired electrons in the d-orbitals but I am not sure how to check the individual d-orbitals (ex: d(xy), d(z^2), d(xz) etc...) that are being occupied. Any suggestions on how to check this in VASP?
Van An Dinh
If you calculate DOS by setting LORBIT = 11 in INCAR, you will obtain DOSCAR in the format:
energy s p_y p_z p_x d_{xy} d_{yz} d_{z2-r2} d_{xz} d_{x2-y2},...
Plot the lm-projected partial DOS, you may check the occupancy of d-orbitals.
BTW, refer to the following link to find the format of DOSCAR: https://www.vasp.at/wiki/index.php/DOSCAR
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