Hi @txie. Could you share what you are getting for
mp-1226292, specifically with regards to the different
KPOINTS settings as well as energy? Sharing a minimal example of your Atomate script could also help.
MPStaticSet is what is used on the Materials Project. Keep in mind that some settings have changed over time, but
mp-1226292 is fairly recent, and even so, I would not expect subtle changes to alter your energy in a substantial way.
With regards to
MAGMOM, if you are passing in the structure without any magnetic moments attached (e.g. you read in
mp-1226292 from a CIF),
MPStaticSet will initialize the magnetic moments based on the VASPIncarBase.yaml file in
pymatgen.io.vasp.sets. This is different than what you see in the
INCAR for the static calculation of
mp-1226292 because the structure on the Materials Project is carrying over the converged magnetic moments from the prior relaxation job. It is possible to converge to a different magnetic state if different guesses for the magnetic moments are used, although this is not always the case. If you fetched
mp-1226292 using the
MPRester API, then it should be a Pymatgen
Structure object with magnetic moment properties on each site, and Atomate will take this into account when setting the initial magnetic moments.
With regards to
MPStaticSet currently uses a reciprocal density of 100, as determined using
pymatgen.io.vasp.Kpoints.automatic_density_by_vol. The precise k-point density (and scheme for generating the k-points) has changed over the years, but seeing as the material you cited was calculated in 2020, I don’t think this should be different. Indeed, I get a grid of
5x5x5 “manually” using Pymatgen, which matches the reported values in the
KPOINTS file on the Materials Project.
A final thing to note is that the Materials Project reports both a “corrected” and “uncorrected” (raw) energy for each material. If you are just comparing the VASP-computed energy, do confirm that you are not looking at the corrected energy on the Materials Project.
Hopefully with some additional input, we can track down the source of the differences.