Spin polarisation means that the electron density is allowed to be different
for spin up and spin down electrons. This is to account for spin
configurations
with Sz .ne. 0, and for spin-symmetry broken situations. The spin-orbit
interaction is an extra term in the electronic Hamiltonian that comes from
the perturbative expansion of the relativistic energy, and thus only
important
for high-speed electrons (core electrons in heavy atoms). As you can
see these are completely different concepts, irrespective of how siesta
treats them,
and thus possibly not for this list?
Emilio
Oleksandr Voznyy wrote:
Hi,
So does SIESTA support spin-orbit interaction calculations?
I saw in very old messages in the list that it doesn't. That ATOM
generates spin dependent potentials but SIESTA neglects them.
More recent messages left unanswered, someone even told that he found
solution but never mentioned which one.
Is 'SpinPolarized True' related to spin-orbit interactions????
Sincerely,
Alexander Vozny
University of Sherbrooke, Canada
--
Emilio Artacho
Department of Earth Sciences, University of Cambridge
Downing Street, Cambridge CB2 3EQ, UK
Tel. (+44/0) 1223 333480, Fax (+44/0) 1223 333450
[EMAIL PROTECTED], http://www.esc.cam.ac.uk/~emilio
