date:20220626

Re: [Wien] A basic question regarding Rmt of the same element at different compounds

2022-06-26 Thread shamik chakrabarti

Thank you Sir. I understand.

With regards,

On Sun, Jun 26, 2022, 22:46 delamora  wrote:

> I do not know if it would be large, but to compare them you need to use
> compatible systems, and that includes Rmt
>
> Pablo
> --
>
> Dear Prof. Delamora,
>
> Thank you for your reply. You are right that we should
> keep Rmt (Li) to 1.66 for both cases. However, my question is whether such
> a small difference in Rmt of 0.06 would influence total energy in a
> considerable way?
>
> with regards,
>
> On Sun, 26 Jun 2022 at 06:30, delamora  wrote:
>
> I would assume that if you want to compare these 2 systems in energy then
> you need to use the same Rmt in both systems, and it would be with 1.66,
> otherwise I assume that in the secont system (after Li extracction) the
> spheres will overlap if 1.72 is used.
> Now, if you have different # of atoms in each system then I cannot see how
> you can compare these systems.
>
> Pablo
>
> --
> Dear Prof. Blaha,
>
>In a lithium-based compound, I have Rmt(Li)=1.72 while
> after extraction of 1-mole lithium the Rmt of the rest of the Li atoms
> becomes Rmt(Li) = 1.66 , whether these two compounds are comparable for the
> calculation of Li extraction voltage or I may need to fix both of them
> either at 1.72 or at 1.66?
>
> Looking forward to your advice.
>
> with regards,
>
> On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
> wrote:
>
> Thank you, Sir. I understand.
>
> On Sun, 22 May 2022 at 21:18, Peter Blaha 
> wrote:
>
> When these are 2 independent calculations, the RMT can differ and the
> optimal choice should be taken for each compound.
>
> If you want to compare total energies (or maybe partial charges), the
> RMTs must be identical.
>
> Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >   I have a basic question regarding Rmt. Whether the
> > same element at different compounds can have different Rmt?
> >
> > Looking forward to hearing from you.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > 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
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> 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
>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> 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
>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> 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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Re: [Wien] A basic question regarding Rmt of the same element at different compounds

2022-06-26 Thread delamora

I do not know if it would be large, but to compare them you need to use 
compatible systems, and that includes Rmt

Pablo

Dear Prof. Delamora,

Thank you for your reply. You are right that we should keep 
Rmt (Li) to 1.66 for both cases. However, my question is whether such a small 
difference in Rmt of 0.06 would influence total energy in a considerable way?

with regards,

On Sun, 26 Jun 2022 at 06:30, delamora 
mailto:delam...@unam.mx>> wrote:
I would assume that if you want to compare these 2 systems in energy then you 
need to use the same Rmt in both systems, and it would be with 1.66, otherwise 
I assume that in the secont system (after Li extracction) the spheres will 
overlap if 1.72 is used.
Now, if you have different # of atoms in each system then I cannot see how you 
can compare these systems.

Pablo

Dear Prof. Blaha,

   In a lithium-based compound, I have Rmt(Li)=1.72 while after 
extraction of 1-mole lithium the Rmt of the rest of the Li atoms becomes 
Rmt(Li) = 1.66 , whether these two compounds are comparable for the calculation 
of Li extraction voltage or I may need to fix both of them either at 1.72 or at 
1.66?

Looking forward to your advice.

with regards,

On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Thank you, Sir. I understand.

On Sun, 22 May 2022 at 21:18, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
When these are 2 independent calculations, the RMT can differ and the
optimal choice should be taken for each compound.

If you want to compare total energies (or maybe partial charges), the
RMTs must be identical.

Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
>   I have a basic question regarding Rmt. Whether the
> same element at different compounds can have different Rmt?
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> 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

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] MMINT

2022-06-26 Thread shahrbano rahimi

Dear Prof. Peter Blaha,

Thank you very much for your accurate and informative reply.

> As stated in the UG, for an integration of the spin density in the

>atomic basins you should use:

>x aim -dn

>Of course, the inaim file must contain the integration directives.

>You do not need to run   x aim and   x aim -dn  and take some

difference. Justx aim -dn  is enough.

We executed the “x aim -dn” and found the “:RHOTOT for X Z” to be very
close to the “:MMI00X” for every X in the unit cell.

Therefore, since there is a one to one correspondence between “:RHTOT for X
Z” and “:MMI00X”,  one expects that “:MMINIT” is zero or at least
negligible. It seems that the space of the lattice is almost filled by the
atomic basins, thanks to Prof. Gerhard  Fecher for his nice “space filling”
idea.

However, “:MMINT:" is found to be around 0.8 mu_B which is about 0.1*"
:MMI001". Although “:MMIINT”, consistent with the comment of Prof. Fabien
Tran and its informed Ref. [PRB, 102, 024407 (2020)],  is about one order
of magnitude smaller than “:MMI001”, its contribution is not negligible.
Thus, it is unclear where the unignorable contribution of “:MMINT:" came
from which orbital of which atom.

>Whether the "interstitial" moments are positive or negative depends a

lot on the system and also on the chosen RMT values.

For instance for 3d elements, the delocalized 4s states have opposite

polarization than the 3d electrons. Thus basically the interstital

moment is "negative". However, when you select very small spheres, the

3d moments are not fully confined inside spheres and may contribute to a

positive interstitial moment.The magntude of rmts change a littel our the
"interstitial" moments.

Accordingly we changed the RMT values, and noticed, in agreement with the
comment of Prof. Laurence Marks, that the “:MMINT” a little bit increases
as RMT decreases.

>Plot a spin-density to get more insights about its distribution

To this end, should we compare spin up and down of electron densities to
insight more about distribution? For example, form Fig. 7 of this paper
https://sciold.ui.ac.ir/~sjalali/papers/P2019.2.pdf, we can say that Ce has
no spin up densities in the interstitial region?

Sincerely yours,

Sharhbano Rahimi

On Thu, Jun 23, 2022 at 11:31 AM Peter Blaha 
wrote:

> As stated in the UG, for an integration of the spin.density in the
> atomic basins you should use:
>
> x aim -dn
>
> Of course, the inaim file must contain the integration directives.
>
> You do not need to run   x aim and   x aim -dn  and take some
> difference. Justx aim -dn  is enough.
>
> Whether the "interstitial" moments are positive or negative depends a
> lot on the system and also on the chosen RMT values.
> For instance for 3d elements, the delocalized 4s states have opposite
> polarization than the 3d electrons. Thus basically the interstital
> moment is "negative". However, when you select very small spheres, the
> 3d moments are not fully confined inside spheres and may contribute to a
> positive interstitial moment.
>
> Plot a spin-density to get more insights about its distribution.
>
> Am 23.06.2022 um 16:50 schrieb Laurence Marks:
> > I do not think that there is a unique definition of interstitial
> > magnetic moments for each atom -- in APW+lo methods the interstitial
> > states extend over the whole cell.
> >
> > The best I can think of is to use the Bader charge, i.e. use "x aim" and
> > "x aim -dn", take the difference (to spin resolve) then compare to the
> > :MM for the relevant atom.
> >
> > (N.B., "x aim -up" does not look right.)
> >
> > WRT your other questions, the sign of the spin without -so or a magnetic
> > field is not well defined, you can multiply all by -1 and nothing in the
> > density/energy will change.
> >
> > The interstitial components do not have to have the same sign, and often
> > do not. Sometimes one spin state is more delocalized, hence more in the
> > interstitial.
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering, Northwestern University
> > www.numis.northwestern.edu 
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought" Albert Szent-Györgyi
> >
> > On Thu, Jun 23, 2022, 9:26 AM shahrbano rahimi
> > mailto:shahrbanorahim...@gmail.com>>
> wrote:
> >
> > Dear WIEN developers and users:
> >
> > Please let me know:
> >
> > How I can find the interstitial magnetic moment (MMINT) per atom in
> a ferromagnetic system with two kinds of magnetic atoms? What is the sign
> of interstitial magnetic moment (MMINT) per atom? Is it similar to the sign
> of the MMI of that atom?
> >
> > Best Regards,
> > Shahrbano Rahimi
> >
> >
> >
> > ___
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> > Wien@zeus.theochem.tuwien.ac.at  Wien@zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >

Re: [Wien] A basic question regarding Rmt of the same element at different compounds

2022-06-26 Thread shamik chakrabarti

Dear Prof. Delamora,

Thank you for your reply. You are right that we should
keep Rmt (Li) to 1.66 for both cases. However, my question is whether such
a small difference in Rmt of 0.06 would influence total energy in a
considerable way?

with regards,

On Sun, 26 Jun 2022 at 06:30, delamora  wrote:

> I would assume that if you want to compare these 2 systems in energy then
> you need to use the same Rmt in both systems, and it would be with 1.66,
> otherwise I assume that in the secont system (after Li extracction) the
> spheres will overlap if 1.72 is used.
> Now, if you have different # of atoms in each system then I cannot see how
> you can compare these systems.
>
> Pablo
>
> --
> Dear Prof. Blaha,
>
>In a lithium-based compound, I have Rmt(Li)=1.72 while
> after extraction of 1-mole lithium the Rmt of the rest of the Li atoms
> becomes Rmt(Li) = 1.66 , whether these two compounds are comparable for the
> calculation of Li extraction voltage or I may need to fix both of them
> either at 1.72 or at 1.66?
>
> Looking forward to your advice.
>
> with regards,
>
> On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
> wrote:
>
> Thank you, Sir. I understand.
>
> On Sun, 22 May 2022 at 21:18, Peter Blaha 
> wrote:
>
> When these are 2 independent calculations, the RMT can differ and the
> optimal choice should be taken for each compound.
>
> If you want to compare total energies (or maybe partial charges), the
> RMTs must be identical.
>
> Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >   I have a basic question regarding Rmt. Whether the
> > same element at different compounds can have different Rmt?
> >
> > Looking forward to hearing from you.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > 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
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> 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
>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question regarding Rmt of the same element at different compounds

Re: [Wien] A basic question regarding Rmt of the same element at different compounds

Re: [Wien] MMINT

Re: [Wien] A basic question regarding Rmt of the same element at different compounds

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