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

[Lukas Cvitkovich]

 Hi!

The way I understand it - and I might make a mistake - is: The Spin-Orbit
Coupling is baked directly into the Hamiltonian via the
pseudopotentials, and QE doesn't output the "SOC-only" part only, right?

Again, if there is more direct way, please let me know.

Lukas




>>> On 03/22/2026 at 03:32 PM, Stefano Baroni <baroni at sissa.it>
<baroni at sissa.it> wrote:

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
<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/ [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 users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20260322/fe637026/attachment.html>