[QE-users] Expectation values of total angular momentum in SOC case

[Thomas Brumme]

Dear all,

I tried to find something in the archive but was not successful.

In noncollinear calculations I can plot the spin expectation values 
using bands.x.
Those are calculated using the standard Pauli matrices. Yet, spin is not 
a good
quantum number anymore once I have SOC. Thus, I actually have to look at the
total angular momentum, J. Is it possible to get the expectation values 
of J?
Does it make sense at all to think about implementing it?

Regards

Thomas

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de