pymatgen
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[WIP] Add new MP input sets
This PR adds new MP input sets that resulted from a benchmarking effort over the past year. For the benchmarks, refer to:
- https://github.com/materialsproject/foundation/pull/26
- Reference living document
Critical updates include:
- POTCARs
-
KSPACING
adjustment by bandgap -
LREAL = False
-
LMAXMIX = 6
The updated KSPACING function is slightly different from what was discussed with the MP foundation initially. This is to ensure that calculations with the highest $k$-point density (KSPACING = 0.22) would not be deprecated by this PR. Previously I recommended that the minimum KSPACING = 0.2, but this is effectively the same as 0.22.
Leaving this up as a WIP pending further community discussion and writing tests