[Wien] Query regarding settings of Rmt*Kmax

[shamik chakrabarti]

Thank you Sir. I got it! I should put 4.98 for LiAB2.

On Mon, 11 Mar 2024 at 19:21, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> Putting RKmax=5 is almost right. Actually you should even put it
> accurately to 2 digits after the comma.....
>
> Am 11.03.2024 um 14:15 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >                              I am trying to calculate lithiation voltage
> > of AB2 compound. For that I have two optimized structures of AB2 &
> > LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7,
> > it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28.
> > Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with
> > AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91.
> >
> > Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use
> > Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage?
> >
> > Eagerly waiting for a response,
> >
> > 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
> Email: peter.blaha at 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
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