[Wien] Related to HSE06 calculation for LiC6

shamik chakrabarti shamik15041981 at gmail.com
Wed Apr 20 02:48:47 CEST 2022


 Dear Wien2k users,

                    I have used HSE06 for both C6 & LiC6. For simulating
voltage should I also do HSE06 calculation for Li (which is giving almost
zero voltage) or GGA for Li (which is giving 0.313 V closely matched with
experimental value of 0.25 V)

Looking forward to listen from you.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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