Skip to content

Commit

Permalink
Clarify LASPH warning
Browse files Browse the repository at this point in the history
Forgot to include hybrids
  • Loading branch information
Andrew-S-Rosen committed Nov 15, 2021
1 parent e3f37e5 commit 74dcb44
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions pymatgen/io/vasp/sets.py
Original file line number Diff line number Diff line change
Expand Up @@ -568,15 +568,15 @@ def incar(self) -> Incar:
elif any(el.Z > 20 for el in structure.composition):
incar["LMAXMIX"] = 4

# Warn user about LASPH for meta-GGAs, hybrids, and vdW-DF
# Warn user about LASPH for +U, meta-GGAs, hybrids, and vdW-DF
if not settings.get("LASPH", False) and (
settings.get("METAGGA", False)
or settings.get("LHFCALC", False)
or settings.get("LDAU", False)
or settings.get("LUSE_VDW", False)
):
warnings.warn(
"LASPH = True should be set for +U, meta-GGAs, and vdW-DFT",
"LASPH = True should be set for +U, meta-GGAs, hybrids, and vdW-DFT",
BadInputSetWarning,
)

Expand Down

0 comments on commit 74dcb44

Please sign in to comment.