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

[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 <delamora at unam.mx<mailto:delamora at 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 <shamik15041981 at gmail.com<mailto:shamik15041981 at gmail.com>> wrote:
Thank you, Sir. I understand.

On Sun, 22 May 2022 at 21:18, Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at 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
>
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--
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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
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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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