HSE06 with rVV10

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raj_sah
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HSE06 with rVV10

#1 Post by raj_sah » Wed Sep 27, 2023 4:15 am

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!
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andreas.singraber
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Re: HSE06 with rVV10

#2 Post by andreas.singraber » Wed Sep 27, 2023 3:23 pm

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
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