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

[Lorenzo Sponza]

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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