No, Wien2k probably won't 'determine alone which spin state is
energetically more stable'.
States with different spin configurations (PM, FM, AF, ...) frequently
have small differences in total energy but large differences in their
electronic configuration. Due to this the scf cycle tends to converge in
local minima associated with the starting configuration. Thats why you
should set different spin configurations in lstart and see where the scf
cycle leads you. The solution with lowest total energy is what you seek.
For your low/high spin configuration this might be enough. There are
more complicated cases where you may have to guide the scf to the
correct symmetry by populating the density matrices accordingly - this
has been discussed in the mailing list a lot - see also option -orbc in
the UG.
Good luck
Martin Pieper
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 27.08.2017 13:06, schrieb Abderrahmane Reggad:
Hello again
I have found in the literature that the spin state configuration is
like the magnetic configuration. So we have to make 2 calculations:
one for the high spin configuration and another one for the low spin
configuration and we look after for the configuration more
energetically stable.
I want to know if the things are so in the wien2k code or it behaves
differently and can determine alone which spin state is the more
energetically stable.
Best regards
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