I guess it will effect as we are replacing the 25% of exchange of SL with HF, while rest of the 75% kept as it is. Is it so, please confirm.
On Sat, 16 Sept 2023 at 18:58, shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Wien2k users, > > I have included 50 k-points for running GGA to > monolayer 6 atomic graphene. After completion of GGA I will go > for subsequent HSE06 with 7x7x1 k-points mesh. However, for LiC6 (1 single > Li atom adsorbed on to the graphene surfact ) , for GGA, I am not able to > provide 50 k-points. It is either coming as 41 k-points or 81 k-points (for > using 170 k-points & 190 k-points in total BZ). Hence, I have started GGA > for LiC6 with 81 k-points. However, for subsequent HSE06 I will go for > 7x7x1 k-points mesh. > > My query, if I use different k-points for running GGA of C6 & LiC6 while > using the same k-mesh for both of them in HSE06 will it be proper to > compare the energy of C6 & LiC6 & calculate the voltage from the same? > > 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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