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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