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

[Paolo Giannozzi]

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 <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/>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216