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
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
