[Wien] Query regarding settings of Rmt*Kmax

[Peter Blaha]

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
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