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[WIP] Add new MP input sets

Open esoteric-ephemera opened this issue 7 months ago • 2 comments

This PR adds new MP input sets that resulted from a benchmarking effort over the past year. For the benchmarks, refer to:

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

esoteric-ephemera avatar Jul 10 '24 16:07 esoteric-ephemera