date:20220625

Re: [Wien] MMINT

2022-06-25 Thread fabien . tran

Please have a look at Sec. III and Table II in 
https://publik.tuwien.ac.at/files/publik_289949.pdf


On 25.06.2022 08:45, reyhaneh ebrahimi wrote:

Dear WIEN2k users;

Would you please let me know why for an antiferromagnetic system, as
stated in
“https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html”,
we compare MMI00X with the experimental data? Although we know that
MMINIT is always zero for an antiferromagnetic system, but this does
not mean that the contribution of the magnetic moment of an atom in
the interstitial region is zero. Zero MMINT may be due to the
cancellation of MMINIT of an atom with up spin states and another atom
with down spin states. Therefore, an atom may have the non-zero MMINT
in the interstitial region. In this case, MMINT should be summed with
the MMI00X and then compared with experimental data. For example,
MMTOT is always zero for antiferromagnetic systems, but this does not
mean that the magnetic moment of an atom is zero.

Thank you very much;

Sincerely yours
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Re: [Wien] MMINT

2022-06-25 Thread Fecher, Gerhard

This is basic calculus,
in an antiferromagnet the total magnetic moment in the cell has to vanish, that 
is: Mcell = 0
in case of say 2 atoms in the cell (e.g.: Cr) you have M1=m and M2=-m
The total mament in the cell is the sum of the moment in the interstitial 
region Mint that does NOT belong to any of the two atoms and the magnetic 
moments in the MT spheres that define atom1 and atom2
   Mcell = Mint + M1  + M2  
   ==>  Mint = Mcell - (M1+M2) = Mcell - (m-m)  = 0 - 0 = 0, q.e.d.
This has to be the similar for more atoms as always the moment of a pair of 
atoms has to vanish, otherwise you have a ferrimagnet. The muffin tin radii of 
the atoms of each cancelling pair have to be identical by symmetry.
The situation is different if you have a compensated ferrimagnet, that is a 
system were the moments of DIFFERENT atoms cancel such that the total moment is 
also Zero.

Your misconcept is that you try to assign the interstitial region to a 
particular atom, which is not correct. To distribute the magnetic moment onto 
"atoms" you have to use a SPACEFILLING partitioning without any interstial. 

The effect that the "atomic" moment depends on the muffin tin radius is nicely 
shown in the PHYSICAL REVIEW B 102, 024407 (2020) of Fabien

PS.: the link " 
“https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html”"; 
does not work for me.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Samstag, 25. Juni 2022 08:45
An: A Mailing list for WIEN2k users
Betreff: [Wien] MMINT

Dear WIEN2k users;
Would you please let me know why for an antiferromagnetic system, as stated in 
“https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html”, we 
compare MMI00X with the experimental data? Although we know that MMINIT is 
always zero for an antiferromagnetic system, but this does not mean that the 
contribution of the magnetic moment of an atom in the interstitial region is 
zero. Zero MMINT may be due to the cancellation of MMINIT of an atom with up 
spin states and another atom with down spin states. Therefore, an atom may have 
the non-zero MMINT in the interstitial region. In this case, MMINT should be 
summed with the MMI00X and then compared with experimental data. For example, 
MMTOT is always zero for antiferromagnetic systems, but this does not mean that 
the magnetic moment of an atom is zero.
Thank you very much;
Sincerely yours


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Re: [Wien] MMINT

2022-06-25 Thread Laurence Marks

With respect to the original question, my response would be:

a) The :MMI values are readily available, so using them is pragmatic.

b) As discussed in Fabien's paper, a method that does not depend on the RMT
is to use the Bader volume. In the latest Wien2k you can get this from the
first number after :RHOTOT in outputaim after using "x aim -dn". (The user
guide does not describe well what this does; it uses the total density
Bader volume then integrates up-dn in this volume.)

c) A third method is to spin-resolve the Bader volume, i.e. use "x aim -d",
edit case.clmsum to case.clmup in aim.def, then run "aim aim.def". This
gives noticeably different results from b) as expected -- the spin-resolved
Bader volumes of up & dn are in general different.

d) Rigorously, similar to what Gerhard said in his first response, you have
to consider what the experiment measures. For instance, in XMCD using core
electrons it is some weight of these. Here the Bader results are probably
worse than using the values in the RMT.

In summary, my view is that the only really correct method is to match what
the experiment measures. This may not be any of a)-c)!

--
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 Sat, Jun 25, 2022, 3:01 AM  wrote:

> Please have a look at Sec. III and Table II in
> https://publik.tuwien.ac.at/files/publik_289949.pdf
>
> On 25.06.2022 08:45, reyhaneh ebrahimi wrote:
> > Dear WIEN2k users;
> >
> > Would you please let me know why for an antiferromagnetic system, as
> > stated in
> > “
> https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html
> ”,
> > we compare MMI00X with the experimental data? Although we know that
> > MMINIT is always zero for an antiferromagnetic system, but this does
> > not mean that the contribution of the magnetic moment of an atom in
> > the interstitial region is zero. Zero MMINT may be due to the
> > cancellation of MMINIT of an atom with up spin states and another atom
> > with down spin states. Therefore, an atom may have the non-zero MMINT
> > in the interstitial region. In this case, MMINT should be summed with
> > the MMI00X and then compared with experimental data. For example,
> > MMTOT is always zero for antiferromagnetic systems, but this does not
> > mean that the magnetic moment of an atom is zero.
> >
> > Thank you very much;
> >
> > Sincerely yours
> > ___
> > 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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>
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[Wien] Ghost band error

2022-06-25 Thread shamik chakrabarti

Dear Wien2k users,

 I have got Ghost band error in SCF for the
attached structure file while running volume optimization. I have tried
with initial configuration for non-magnetic setup for all the atoms during
instgen_lapw, however, got the same result after the 5th iteration. In
case.scf2up the following lines can be found;

.:WARN : QTL-B value eq.  99.50 in Band of energy  -1.29871  ATOM=2  L=
 1
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)

It implies the Ghost band arises due to Si -s orbital. I am attaching the
struct file herewith this email.

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


GSiLi_opt.struct
Description: Binary data
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Re: [Wien] Ghost band error

2022-06-25 Thread shamik chakrabarti

Dear Wien2k users,

   It seems that I have been able to solve the problem by
increasing Rmt of Si. If the problem still persists I would report the same.
with regards,

On Sat, 25 Jun 2022 at 15:59, shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>  I have got Ghost band error in SCF for the
> attached structure file while running volume optimization. I have tried
> with initial configuration for non-magnetic setup for all the atoms during
> instgen_lapw, however, got the same result after the 5th iteration. In
> case.scf2up the following lines can be found;
>
> .:WARN : QTL-B value eq.  99.50 in Band of energy  -1.29871  ATOM=2
>  L=  1
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
> It implies the Ghost band arises due to Si -s orbital. I am attaching the
> struct file herewith this email.
>
> 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
>


-- 
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

2022-06-25 Thread shamik chakrabarti

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

2022-06-25 Thread delamora

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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Re: [Wien] MMINT

Re: [Wien] MMINT

Re: [Wien] MMINT

[Wien] Ghost band error

Re: [Wien] Ghost band error

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

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