[Wien] Confusion regarding k points in GGA & subsequent HSE06 calculation

[shamik chakrabarti]

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 <shamik15041981 at 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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