My Community

Dear community,

I am looking to reproduce the mixed damping outlined in https://pubs.aip.org/aip/jcp/article/16 ... 02/3315191. Briefly, they assert that a D3 correction with damping halfway between Becke-Johnson and zero damping is optimal for reproducing the density isobars of water with revPBE0.

In my ideal world, I would not need to run two sets of calculations for every frame to reproduce this, and instead run just one. Running two sets would be easy, just do one with IVDW=12 and one with IVDW=11, and average them. The parameter sets for BJ damping and zero damping are not entirely overlapping: there is one extra parameter for the BJ case, and the VASP wiki does not specify default values for the parameters that do not overlap, e.g., the A2 that is used for BJ but not zero damping.

Is there a way to specify a 50/50 mixture of the two dampings in the INCAR?

Dear Andrey,

Thank you for your question. There is not a way to mix the two dampings in one calculation in VASP. The details of the A1 and A2 parameters are defined in the D3(BJ) paper from Grimme . Someone in the community may have a better idea, so I will move this to From Users to Users.

Best wishes,

Chris