Dear Pascal,
I think that in such a case you definitely need to include the
spin-orbit coupling to insure that the bands will be properly treated
near the Fermi energy, for instance.
Indeed, in the lift of the degeneracies spin-orbit will be significant
and can really play a role in stabilizing a specific spin configuration.
I will not go towards runfsm, but I will first try to define a starting
point with no magnetic moments on the expected "non-magnetic elements".
Experimentally Pb31TlTe32 is metallic or semiconductor?
Best regards
Xavier
On 30/10/2022 16:30, pboulet wrote:
All right, so here are the MMTOT data:
Starting point of SCF: 123.85779
Converged: 0.05631
And MMI ones:
Starting point:
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 71.11022
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 1.03742
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 1.03736
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.62202
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.62205
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.03746
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.62203
:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.62196
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 1.03238
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.62236
:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.29692
Converged:
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.04102
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00000
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = -0.00015
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00028
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.00029
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.00003
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.00030
:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.00027
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 0.00104
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.00038
:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.00128
Obviously the system converges towards a non-spin polarized state.
From the literature, there has been some experimental investigation
on, e.g., Pb(1-x)Tl(x)Te (x=0.001-0.02). One can read: [..] Various
mechanisms** which can lead to observable anomalies, including
Kondo-like behavior of a *non-magnetic degenerate two-level system*
are discussed.
So maybe the structure is non-magnetic.
** related to thermoelectric power
Now let’s say I want to make sure this is a non-magnetic compound by
enforcing a magnetic state (in which case the total energy should be
higher than for the non-magnetic state), I should run runfsm_lapw and
change case.inst to enforce a spin polarization right at the
beginning, shouldn’t I?
Pascal
Le 30 oct. 2022 à 14:04, fabien.t...@vasp.at a écrit :
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 <mailto:pascal.bou...@univ-amu.fr>
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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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--
------------------------
Professeur des Universités de Rennes 1
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/xavier-rocquefelte
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