On 3/22/2026 10:28 PM, Lukas Cvitkovich wrote:
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?
right
Paolo
Again, if there is more direct way, please let me know.
Lukas
On 03/22/2026 at 03:32 PM, Stefano Baroni <[email protected]> <[email protected]>
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
<[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/ <https://sites.unimi.it/etsf/>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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