I don't think that it is worth using the FSM method. The calculation
started with non-zero moments (FM state) which at the end disappeared,
which is already an indication (at least with PBE). In addition,
magnetism in solids is usually expected when there are transition-metal
atoms, which is not the case here. As Xavier mentioned, SOC should be
considered for such heavy atoms.
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
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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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