[QE-users] [EXT] Calculating spin-orbit matrix elements?

[Lukas Cvitkovich]

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 <lorenzo.sponza at onera.fr>
<lorenzo.sponza at onera.fr> 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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