diff --git a/pymatgen/io/vasp/MPSCANRelaxSet.yaml b/pymatgen/io/vasp/MPSCANRelaxSet.yaml index 699192fc0b7..11606acb310 100644 --- a/pymatgen/io/vasp/MPSCANRelaxSet.yaml +++ b/pymatgen/io/vasp/MPSCANRelaxSet.yaml @@ -1,6 +1,6 @@ # Default VASP settings for calculations in the Materials Project -# using the Strongly Constrained and Appropriately Normed (SCAN) -# functional. +# using the Regularized-Restored Strongly Constrained and Appropriately +# Normed functional (r2SCAN). PARENT: VASPIncarBase INCAR: ALGO: ALL @@ -29,8 +29,10 @@ POTCAR: Ac: Ac Ag: Ag Al: Al + Am: Am Ar: Ar As: As + At: At Au: Au B: B Ba: Ba_sv @@ -41,7 +43,9 @@ POTCAR: Ca: Ca_sv Cd: Cd Ce: Ce + Cf: Cf Cl: Cl + Cm: Cm Co: Co Cr: Cr_pv Cs: Cs_sv @@ -51,6 +55,7 @@ POTCAR: Eu: Eu F: F Fe: Fe_pv + Fr: Fr_sv Ga: Ga_d Gd: Gd Ge: Ge_d @@ -84,12 +89,15 @@ POTCAR: Pb: Pb_d Pd: Pd Pm: Pm_3 + Po: Po_d Pr: Pr_3 Pt: Pt Pu: Pu + Ra: Ra_sv Rb: Rb_sv Re: Re_pv Rh: Rh_pv + Rn: Rn Ru: Ru_pv S: S Sb: Sb diff --git a/pymatgen/io/vasp/tests/test_sets.py b/pymatgen/io/vasp/tests/test_sets.py index ffad028e27d..8d099b0fcac 100644 --- a/pymatgen/io/vasp/tests/test_sets.py +++ b/pymatgen/io/vasp/tests/test_sets.py @@ -42,7 +42,7 @@ def test_sets_changed(self): "MVLRelax52Set.yaml": "eb538ffb45c0cd13f13df48afc1e71c44d2e34b2", "MPHSERelaxSet.yaml": "2bb969e64b57ff049077c8ec10e64f94c9c97f42", "VASPIncarBase.yaml": "19762515f8deefb970f2968fca48a0d67f7964d4", - "MPSCANRelaxSet.yaml": "2604952d387f6531bfc37641ac3b1ffcce9f1bc1", + "MPSCANRelaxSet.yaml": "dfa9fee19178cb38c6a121ce6096db40693478e8", "MPRelaxSet.yaml": "4ea97d776fbdc7e168036f73e9176012a56c0a45", "MITRelaxSet.yaml": "1a0970f8cad9417ec810f7ab349dc854eaa67010", "vdW_parameters.yaml": "66541f58b221c8966109156f4f651b2ca8aa76da",