Not sure this can be done out of the box, but the computation is elementary (it is the diagonal matrix element of the difference between the two components of the pseudopotental) and has nothing to do with Wannier functions. Why should it? SB
___ Stefano Baroni, Trieste -- http://stefano.baroni.me On 22 Mar 2026, at 11:17, Lukas Cvitkovich <[email protected]> wrote: 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/ _______________________________________________________________________________ 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
_______________________________________________________________________________ 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
