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
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