diff --git a/pymatgen/io/vasp/MPSCANRelaxSet.yaml b/pymatgen/io/vasp/MPSCANRelaxSet.yaml index 16e796a7582..ade0010c893 100644 --- a/pymatgen/io/vasp/MPSCANRelaxSet.yaml +++ b/pymatgen/io/vasp/MPSCANRelaxSet.yaml @@ -10,20 +10,23 @@ INCAR: ENCUT: 680 IBRION: 2 ISIF: 3 + ISMEAR: 0 # included to have some reasonable default ISPIN: 2 - LORBIT: 11 + KSPACING: 0.22 # included to have some reasonable default + LAECHG: True LASPH: True - LREAL: Auto + LCHARG: True + LELF: False # LELF = True restricts calculation to KPAR = 1 LMIXTAU: True - LCHARG: True # write CHGCAR - LAECHG: True # write AECCAR - LELF: False # don't write ELFCAR, restricts calculation to KPAR = 1 - LWAVE: False # Don't write WAVECAR - LVTOT: True # write LOCPOT + LORBIT: 11 + LREAL: Auto + LVTOT: True + LWAVE: False METAGGA: R2SCAN NELM: 200 NSW: 99 PREC: Accurate + SIGMA: 0.05 # included to have some reasonable default POTCAR_FUNCTIONAL: PBE_54 POTCAR: Ac: Ac diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py index c65a94546f9..d041523ea0f 100644 --- a/tests/io/vasp/test_sets.py +++ b/tests/io/vasp/test_sets.py @@ -115,7 +115,7 @@ def test_sets_changed(self): "MPAbsorptionSet.yaml": "5931e1cb3cf8ba809b3d4f4a5960d728c682adf1", "MPHSERelaxSet.yaml": "0d0d96a620461071cfd416ec9d5d6a8d2dfd0855", "MPRelaxSet.yaml": "f2949cdc5dc8cd0bee6d39a5df0d6a6b7c144821", - "MPSCANRelaxSet.yaml": "2d31ee637cb5d4d96f2e0aba3772a52cbcceb348", + "MPSCANRelaxSet.yaml": "167668225129002b49dc3550c04659869b9b9e47", "MVLGWSet.yaml": "104ae93c3b3be19a13b0ee46ebdd0f40ceb96597", "MVLRelax52Set.yaml": "4cfc6b1bd0548e45da3bde4a9c65b3249da13ecd", "PBE54Base.yaml": "ec317781a7f344beb54c17a228db790c0eb49282",