Dear Pascal,
Depending on the system it may be possible to stabilize more than one
magnetic state. In such cases, the magnetic state obtained at the end of
the calculation typically depends on the initial magnetic state when
starting the calculation. What was the initial magnetic state in your
calculation? Grep for :MMTOT (total moment in cell) or :MMI (moment on
atoms) in case.scf to see how these quantities evolved during the SCF
procedure. Is Pb31TlTe32 supposed to be magnetic according to
experiment?
On 30.10.2022 13:07, pboulet wrote:
Dear all,
I am investigating Pb31TlTe32 in which Tl is the only element that
bring an odd number of electrons.
I have set up a spin-polarized calculation with init_lapw, but not
with an anti-ferromagnetic state.
As a starting point, I do not include spin-orbit and I use PBE.
NOE=959 in the structure.
After converging the SCF, I end up with the following (to me strange)
occupation states:
For spin up:
:BAN00479: 479 0.272337 0.309267 1.00000000
:BAN00480: 480 0.283605 0.328642 0.50431432
:BAN00481: 481 0.371927 0.455285 0.00000000
For spin down:
:BAN00479: 479 0.272405 0.309306 1.00000000
:BAN00480: 480 0.283720 0.328787 0.49568569
:BAN00481: 481 0.372018 0.455369 0.00000000
I rather expected to have 480 spin up occupied states with 1 electron
and 479 spin down occupied states with 1 electron, but I have
something like a closed-shell spin polarized state.
Is it what we should expect?
If not, could you please explain me what happens and eventually how to
remedy this to have a ‘real’ spin polarized state?
Thank you
Pascal
Pascal Boulet
—
_Professor in computational materials chemistry - DEPARTMENT OF
CHEMISTRY_
University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr
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