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

[Yashika Gautam]

Dear Quantum ESPRESSO Developers / User Community,
I am currently working on magnetic anisotropy energy (MAE) calculations using Quantum ESPRESSO and reviewing the force-theorem approach for orbital-resolved MAE decomposition, specifically as implemented via projwfc.x. (https://gitlab.com/QEF/q-e/-/tree/f184591e9f34cfcc7767505a23977a92286e8ba6/PP/examples/ForceTheorem_example)

>From my understanding, the method attributes MAE contributions based on the projection of wavefunctions of occupied states onto atomic orbitals (e.g., dxydxy, dz2dz2, etc.), without explicitly resolving the spin–orbit coupling between occupied and unoccupied orbitals.

Could you please confirm if this interpretation is correct? Additionally, is there any recommended procedure or add-on tool within Quantum ESPRESSO for analyzing MAE in terms of pairwise orbital coupling mediated by SOC, similar to the perturbative approaches used in other codes like VASP?


Thanks and RegardsYashika


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20251107/e2328110/attachment.html>