Re: [Wien] Spin-polarized state not really spin-polarized

2022-10-30 Thread pboulet 
All right, thank you all for your comments and suggestions.

In any case, I intended to include SO. I shall try FSM too.

Best regards,
Pascal

PS. I noticed that, if I am right, the ‘Liberman et al. 65’ reference mentioned 
in the LSTART page of the manual regarding the relativistic quantum numbers is 
missing in the bibliography section.



> Le 30 oct. 2022 à 17:51, Peter Blaha  a écrit :
> 
> a) For sure, just an odd number of electrons does not mean that you have to 
> have spin-polarization. If the "impurity electrons" are localized, magnetism 
> is more likely, because it does not interact with neighbors and may form a 
> "flat magnetic band". But the Tl-p state is certainly not very localized.
> b) I'd start with   instgen -ask and make Pb and Te nonmagnetic, only Tl is 
> kept magnetic.
> c) You can try runfsm with moment=1 and compare the total energies. But for 
> sure you also need to minimize forces.
> d) a 64 atom cell may not yet be a good "impurity" simulation, your Tl 
> concentration is 100-1000 times bigger than experiment.
> 
> 
> Am 30.10.2022 um 13:07 schrieb pboulet:
>> 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: 4790.2723370.309267  1.
>> :BAN00480: 4800.2836050.328642  0.50431432
>> :BAN00481: 4810.3719270.455285  0.
>> For spin down:
>> :BAN00479: 4790.2724050.309306  1.
>> :BAN00480: 4800.2837200.328787  0.49568569
>> :BAN00481: 4810.3720180.455369  0.
>> 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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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
>> 
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
>> 
> 
> -- 
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.bl...@tuwien.ac.at WIEN2k: 
> http://www.wien2k.at 
> WWW:   http://www.imc.tuwien.ac.at 
> -
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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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Re: [Wien] Spin-polarized state not really spin-polarized

2022-10-30 Thread Peter Blaha 
a) For sure, just an odd number of electrons does not mean that you have 
to have spin-polarization. If the "impurity electrons" are localized, 
magnetism is more likely, because it does not interact with neighbors 
and may form a "flat magnetic band". But the Tl-p state is certainly not 
very localized.
b) I'd start with   instgen -ask and make Pb and Te nonmagnetic, only Tl 
is kept magnetic.
c) You can try runfsm with moment=1 and compare the total energies. But 
for sure you also need to minimize forces.
d) a 64 atom cell may not yet be a good "impurity" simulation, your Tl 
concentration is 100-1000 times bigger than experiment.



Am 30.10.2022 um 13:07 schrieb pboulet:

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.
:BAN00480: 480    0.283605    0.328642  0.50431432
:BAN00481: 481    0.371927    0.455285  0.

For spin down:
:BAN00479: 479    0.272405    0.309306  1.
:BAN00480: 480    0.283720    0.328787  0.49568569
:BAN00481: 481    0.372018    0.455369  0.

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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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] Spin-polarized state not really spin-polarized

2022-10-30 Thread fabien . tran 
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=0.0
: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=   -0.3
: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: 4790.2723370.309267  1.
:BAN00480: 4800.2836050.328642  0.50431432
:BAN00481: 4810.3719270.455285  0.
For spin down:
:BAN00479: 4790.2724050.309306  1.
:BAN00480: 4800.2837200.328787  0.49568569
:BAN00481: 4810.3720180.455369  0.
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

Re: [Wien] Spin-polarized state not really spin-polarized

2022-10-30 Thread xavier rocquefelte 

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    =  0.0
: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    = -0.3
: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.
:BAN00480: 480    0.283605    0.328642  0.50431432
:BAN00481: 481    0.371927    0.455285  0.
For spin down:
:BAN00479: 479    0.272405    0.309306  1.
:BAN00480: 480    0.283720    0.328787  0.49568569
:BAN00481: 481    0.372018    0.455369  0.
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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Re: [Wien] Spin-polarized state not really spin-polarized

2022-10-30 Thread pboulet 
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=0.0
: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=   -0.3
: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: 4790.2723370.309267  1.
>> :BAN00480: 4800.2836050.328642  0.50431432
>> :BAN00481: 4810.3719270.455285  0.
>> For spin down:
>> :BAN00479: 4790.2724050.309306  1.
>> :BAN00480: 4800.2837200.328787  0.49568569
>> :BAN00481: 4810.3720180.455369  0.
>> 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
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
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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

Re: [Wien] Spin-polarized state not really spin-polarized

2022-10-30 Thread fabien . tran 

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: 4790.2723370.309267  1.
:BAN00480: 4800.2836050.328642  0.50431432
:BAN00481: 4810.3719270.455285  0.

For spin down:

:BAN00479: 4790.2724050.309306  1.
:BAN00480: 4800.2837200.328787  0.49568569
:BAN00481: 4810.3720180.455369  0.

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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[Wien] Spin-polarized state not really spin-polarized

2022-10-30 Thread pboulet 
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: 4790.2723370.309267  1.
:BAN00480: 4800.2836050.328642  0.50431432
:BAN00481: 4810.3719270.455285  0.

For spin down:
:BAN00479: 4790.2724050.309306  1.
:BAN00480: 4800.2837200.328787  0.49568569
:BAN00481: 4810.3720180.455369  0.

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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