[QE-users] Orbital-Resolved Magnetic Anisotropy Analysis in Quantum ESPRESSO

[Yashika Gautam]

Dear QE developers,
I am trying to understand the meaning of “orbital-resolved magnetic anisotropy”as demonstrated in: PP/examples/ForceTheorem_example.
>From the documentation and the projwfc.x output, it appears that QE providesthe contribution of each orbital character (e.g., dxy, dx2−y2, dz2, …) to theband-energy difference (MAE) obtained via the force theorem.
Question:Is my understanding correct that QE reports the *projected occupied-statecontribution* of a given orbital character (e.g., dxy = 0.9 meV), rather thanan explicit second-order SOC coupling term between occupied and unoccupiedorbitals (as typically reported in VASP, e.g., dxy|dz2 = 0.3 meV, dxy|dx2−y2 = 0.4 meV, …)?
In other words, if VASP reports:   dxy|dz2   = 0.3 meV   dxy|dx2−y2 = 0.4 meV   dxy|dyz   = 0.2 meV
then the QE-projected value:   dxy = 0.9 meV
would correspond to the *sum of all pairwise contributions* involving dxy as theoccupied partner. Could you please confirm whether projwfc.x computes thisprojection only from occupied states, and whether this interpretation is correct?
Thank you very much.
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