[Wien] Query regarding settings of Rmt*Kmax

[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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