Thank you Sir. I got it! I should put 4.98 for LiAB2.
On Mon, 11 Mar 2024 at 19:21, Peter Blaha 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,
>
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
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
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