Discrepancy between website and MPVaspInputSet.yaml


I was looking into the file MPVaspInputSet.yaml so that I could match your computational parameters. I found that in the yaml file, you have the Hubbard U for Ni listed as 6.2, but on the website it is 6.45. Which value was used for your calculations?

Joshua Schiller

Hello. All of our online calculations use 6.2. Each material document has Hubbard U parameters enumerated. This is accessible via the API. For example:

from pymatgen import MPRester
mpr = MPRester()
data = mpr.query({"hubbards.Ni": {"$exists": True, "$ne": 6.2}})
len(data) # 0. All materials with hubbards.Ni have a value of 6.2.

API documentation for hubbards key.

Thank you for noticing the discrepancy in the documentation.