[Wien] Large band gap in Graphite with HSE06

[shamik chakrabarti]

Dear Wien2k users,

                     I have simulated Graphite using GGA & further adding
HSE06 to it. With GGA we get 0 eV band gap while with HSE06 we are getting
> 5 eV. Whether it is wrong or we should not use HSE06 at all?
We have simulated C5N1 with HSE06 for lithiation & it is giving reasonable
value. Hence, for formation energy calculation we may need to use GGA while
for lithiation voltage we should go for HSE06?

Any response is eagerly awaited.

with regards,

with regards,

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