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

[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 <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>
> wrote:
>
> Thank you, Sir. I understand.
>
> On Sun, 22 May 2022 at 21:18, Peter Blaha <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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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.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 at zeus.theochem.tuwien.ac.at
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> SEARCH the MAILING-LIST 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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