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
> -
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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
> ___
> 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
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>
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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] 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

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] 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

2022-05-22 Thread shamik chakrabarti 
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
> -
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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] A basic question regarding Rmt of the same element at different compounds

2022-05-22 Thread Peter Blaha 
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

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--
--
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
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