Dear VASP Forum,
I am currently running calculations for a CuO surface with some adsorbates attached on it. Within this calculations, I am using the R2SCAN functional due to its improved numerical stability compared to SCAN.
In addition, I am using the Grimme D3-BJ dipsersion correction (i.e. setting IVDW = 12) to describe the adsorbate-surface interactions sufficiently.
However, it seems that the paramters for the R2SCAN D3-BJ parametrization are not implemented in VASP per default and therefore have to be set manually, i.e., VDW_A1, VDW_A2, and VDW_S8 in the INCAR file.
I have checked to official D3-BJ website of the Grimme group https://www.chemie.uni-bonn.de/grimme/d ... bj_damping but did not find the correct parameters for the R2SCAN functional.
Do you know by any chance the correct parameters for R2SCAN? Please find one of the failed calculations attached in the zip file r2scan.zip.
Best regards and thank you in advance!
Maximilian