[QE-users] Magnetic force theorem 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 provides the contribution of each orbital character (e.g., dxy, dx2−y2, dz2, …) to the band-energy difference (MAE) obtained via the force theorem.
Question:Is my understanding correct that QE reports the projected occupied-state contribution of a given orbital character (e.g., dxy = 0.9 meV), rather than an explicit second-order SOC coupling term between occupied and unoccupied orbitals (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 will be:    dxy = 0.9 meV ????
would correspond to the sum of all pairwise contributions involving dxy as the occupied partner. Could you please confirm whether projwfc.x computes this projection only from occupied states, and whether this interpretation is correct?
Thank you very much.

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