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

[Stefano Baroni]

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

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Stefano Baroni, Trieste -- http://stefano.baroni.me

On 22 Mar 2026, at 11:17, Lukas Cvitkovich <Lukas.Cvitkovich at physik.uni-regensburg.de> 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 <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/
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