I think I do not need Graphite at all. The formation energy of C5N should be simulated by the following equation: C6 + (1/2) N2 = C5N1 + (1/6) C6 where C6 is graphene monolayer. Please correct me if I am wrong.
with regards, On Wed, 7 Jun 2023 at 22:48, shamik chakrabarti <shamik15041...@gmail.com> wrote: > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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