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