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I am trying to account for Vander waals correction in VASP. Now doing this for PBE is easy all one has to do is set IVDW=11 but the VASP webpage for DFT-D3 says that

Mind: The default values for the damping function parameters are available for the following functionals: PBE (GGA=PE), RPBE (GGA=RP), revPBE (GGA=RE) and PBEsol (GGA=PS). If another functional is used, the user has to define these parameters via the corresponding tags in the INCAR file.

Furthermore they also specify that, among all of the parameters in the damping function, $s_{R,6}$ and $s_8$ are the ones whose values depend upon the functional. But I can not find what value to choose when I am doing electronic calculations with HSE06. Considering that HSE06 is a combination of PBE and Exact coorelation, perhaps the value for PBE(default one) should work fine. But I am not sure!!

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There is a DFT-D3 implementation from the Grimme group on Github that has a parameter file containing these values for HSE06. From here, it seems that for HSE06: $$s_{R,6}=1.129\text{, }s_8=0.109$$

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  • $\begingroup$ Thanks!! Considering it is from the grimme group this should be correct. Furthermore, If you have used IVDW tag in VASP, do these parameters change from the default values when we use either of the 4 functionals that work for VASP. $\endgroup$
    – Chan
    Commented Dec 1, 2022 at 17:07

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