Inquiry Regarding Computational Parameter Settings in the MP Database

Hi @WoGaho, all of the input sets the Materials Project uses are defined in the pymatgen python package, specifically pymatgen.io.vasp.sets. For data currently on MP, we use the MPRelaxSet for PBE / PBE+U (GGA / GGA+U) relaxations, and the MPScanRelaxSet for r2SCAN relaxations. (For single-point / static calculations, just change Relax → Static in the set name).

You can find documentation about these legacy sets on our site. Please cite this paper when using data from MP

We are currently in the process of recomputing the entirety of MP’s structures using the r2SCAN functional and an updated input set. To see an example of how we carefully select INCAR / k-point density / pseudopotential settings, see this discussion

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