Hi Lorenzo, I believe the only way to do this is via wannierization. But let me know if you find other ways.
Cheers, Lukas >>> On 03/17/2026 at 12:43 AM, Lorenzo Sponza <[email protected]> <[email protected]> wrote: Dear QE users, Is it possible to get the matrix element < PSI | H_{SO} | PSI > or its modulus squared out of a Quantum ESPRESSO calculation or using one of its native post-processing tools? Here PSI is a well defined Bloch state of a given band index and k point and H_{SO} is the spin-orbit component of the DFT Hamiltonian. Thanks in advance to whomever will answer. Cheers -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Université Paris-Saclay, ONERA, CNRS Laboratoire d'étude des microstructures (LEM) 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464 ETSF Research Team Leader European Theoretical Spectroscopy Facility https://sites.unimi.it/etsf/ [https://sites.unimi.it/etsf/]
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