I would like to calculate the energy above the convex hull for a perovskite sulfide structure (BiVS3) locally on my machine, but I’m unclear which INCAR parameters should be used so that the total energies are consistent with Materials Project data. (For instance, should I use the INCAR from the optimization step to obtain the total energy, or the static step? Also, I’m not sure which values for DFT+U should be used to be consistent.)
I would like to run VASP locally on my machine, then use the get_stability method from MPRester to calculate energy above the hull.
I would greatly appreciate any guidance as to how this could be formed.