Is it possible to use SCAN+D3 in VASP?

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john_low1
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Is it possible to use SCAN+D3 in VASP?

#1 Post by john_low1 » Mon Aug 23, 2021 5:52 pm

The vasp manual states "Presently, it is not possible to combine SCAN with vdW-DFT functionals other than rVV10". wiki/index.php/VdW-DF_functional_of_Lan ... ist_et_al.

We found the following paper with very good results by Chakraborty, et al. which used SCAN with DFT-D3 as implemented in VASP.

A. Chakraborty, et al. npj Computational Materials (2018) 4:60; doi:10.1038/s41524-018-0117-4

Is DFT-D3 not covered by the statement in the manual about SCAN and vdW-DFT functionals? Is it possible to use SCAN+D3 in VASP?

John Low
Argonne National Laboratory

ferenc_karsai
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Re: Is it possible to use SCAN+D3 in VASP?

#2 Post by ferenc_karsai » Tue Aug 24, 2021 12:14 pm

DFT-D3 is not a vdW-DFT functional, so it should be possible to use SCAN with D3 from the IVDW tag:
wiki/index.php/IVDW

Note that on the DFT-D3 wiki site
wiki/index.php/DFT-D3
the following information is given:
"The default values for 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 must define these parameters via corresponding tags in the INCAR file."

So you have to enter all D3 parameters manually if you use SCAN (I guess they are provided in the paper you mentioned).

I hope this helps you.

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