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

[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 <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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>> -------------------------------------------------------------------------
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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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