Hello Thomas,
if I remember correctly, the fact that the spin does not commute with
the Hamiltonian mean that the spin can be:
1. k-point dependent, you do not have spin-up and spin-down bands which
can be separated
2. aligned along any direction, instead of just Z
I think, but am not 100% sure, that if J is a good quantum number for
isolated atoms with mean-field interacting electrons, this is not true
for bulk crystals (what is L in the bulk?)
With the options of bands.x setting lsigma=.true. you can plot the spin
projected over x y and z and do some kind of color-codes plot of the bands
cheers
On 22/01/2020 16:57, Thomas Brumme wrote:
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
--
Lorenzo Paulatto - Paris
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