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=...

From my understanding, programs like CCDC Mercury and VESTA are able to extract some information from imported .CIF files of molecules but then complete calculations to output a simulated X-ray diffraction pattern. Does anyone know the steps that CCDC Mercury takes to calculate the peak positions...