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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