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HSE06 with rVV10

Posted: Wed Sep 27, 2023 4:15 am

by raj_sah

Hi
I am working on a layered material and want to use HSE06 with rVV10 correction.
Does anyone know the parameter for rVV10 for HSE06?
Thanks!

Re: HSE06 with rVV10

Posted: Wed Sep 27, 2023 3:23 pm

by andreas.singraber

Hello!

My colleague Fabien Tran gave me some hints which may help you:

To combine rVV10 and HSE06 you will need to set IVDW_NL=2 which is available as of VASP 6.4.0.
It seems there are values available in the literature for BPARAM and CPARAM. However, Fabien suggests to keep CPARAM at its default (0.0093) and vary only BPARAM in the range of 5-15.

All the best,
Andreas Singraber