[WIP] Add new MP input sets

pyproject.toml

@@ -296,7 +296,7 @@ titel,alls,ans,nd,mater,nwo,te,hart,ontop,ist,ot,fo,nax,coo,
 coul,ser,leary,thre,fase,rute,reson,titels,ges,scalr,strat,
 struc,hda,nin,ons,pres,kno,loos,lamda,lew,atomate,nempty
 """
-skip = "pymatgen/analysis/aflow_prototypes.json"
+skip = "src/pymatgen/analysis/aflow_prototypes.json"
 check-filenames = true
 
 [tool.pyright]

src/pymatgen/io/vasp/MP24RelaxSet.yaml

@@ -0,0 +1,30 @@
+# Default VASP settings for calculations in the Materials Project
+# using the Regularized-Restored Strongly Constrained and Appropriately
+# Normed functional (r2SCAN).
+PARENT: PBE64Base
+INCAR:
+  ALGO: Normal
+  EDIFF: 1.e-05
+  EDIFFG: -0.02
+  ENAUG: 1360
+  ENCUT: 680
+  IBRION: 2
+  ISIF: 3
+  ISMEAR: 0 # included to have some reasonable default
+  ISPIN: 2
+  KSPACING: 0.22 # included to have some reasonable default
+  LAECHG: True
+  LASPH: True
+  LCHARG: True
+  LELF: False # LELF = True restricts calculation to KPAR = 1
+  LMAXMIX: 6 # per benchmark
+  LMIXTAU: True
+  LORBIT: 11
+  LREAL: False # per benchmark
+  LVTOT: True
+  LWAVE: False
+  METAGGA: R2SCAN
+  NELM: 200
+  NSW: 99
+  PREC: Accurate
+  SIGMA: 0.05 # included to have some reasonable default

src/pymatgen/io/vasp/PBE64Base.yaml

@@ -11,7 +11,7 @@ POTCAR:
   At: At
   Au: Au
   B: B
-  Ba: Ba_sv
+  Ba: Ba_sv_GW
   Be: Be_sv
   Bi: Bi
   Br: Br
@@ -26,8 +26,8 @@ POTCAR:
   Cr: Cr_pv
   Cs: Cs_sv
   Cu: Cu_pv
-  Dy: Dy_3
-  Er: Er_3
+  Dy: Dy_h
+  Er: Er_h
   Eu: Eu
   F: F
   Fe: Fe_pv
@@ -39,7 +39,7 @@ POTCAR:
   He: He
   Hf: Hf_pv
   Hg: Hg
-  Ho: Ho_3
+  Ho: Ho_h
   I: I
   In: In_d
   Ir: Ir
@@ -54,7 +54,7 @@ POTCAR:
   N: N
   Na: Na_pv
   Nb: Nb_pv
-  Nd: Nd_3
+  Nd: Nd_h
   Ne: Ne
   Ni: Ni_pv
   Np: Np
@@ -64,9 +64,9 @@ POTCAR:
   Pa: Pa
   Pb: Pb_d
   Pd: Pd
-  Pm: Pm_3
+  Pm: Pm_h
   Po: Po_d
-  Pr: Pr_3
+  Pr: Pr_h
   Pt: Pt
   Pu: Pu
   Ra: Ra_sv
@@ -80,22 +80,22 @@ POTCAR:
   Sc: Sc_sv
   Se: Se
   Si: Si
-  Sm: Sm_3
+  Sm: Sm_h
   Sn: Sn_d
   Sr: Sr_sv
   Ta: Ta_pv
-  Tb: Tb_3
+  Tb: Tb_h
   Tc: Tc_pv
   Te: Te
   Th: Th
   Ti: Ti_pv
   Tl: Tl_d
-  Tm: Tm_3
+  Tm: Tm_h
   U: U
   V: V_pv
   W: W_sv
-  Xe: Xe
+  Xe: Xe_GW
   Y: Y_sv
-  Yb: Yb_3
+  Yb: Yb_h
   Zn: Zn
   Zr: Zr_sv

src/pymatgen/io/vasp/sets.py

@@ -72,7 +72,10 @@
 
 
 def _load_yaml_config(fname):
-    config = loadfn(f"{MODULE_DIR}/{fname}.yaml")
+    fname = f"{MODULE_DIR}/{fname}"
+    if not fname.endswith(".yaml"):
+        fname += ".yaml"
+    config = loadfn(fname)
     if "PARENT" in config:
         parent_config = _load_yaml_config(config["PARENT"])
         for k, v in parent_config.items():
@@ -602,7 +605,11 @@ def incar(self) -> Incar:
             elif key == "KSPACING" and self.auto_kspacing:
                 # Default to metal if no prev calc available
                 bandgap = 0 if self.bandgap is None else self.bandgap
-                incar[key] = auto_kspacing(bandgap, self.bandgap_tol)
+                if new_kspacing := getattr(self, "kspacing_update", None):
+                    # allow custom KSPACING update
+                    incar[key] = new_kspacing
+                else:
+                    incar[key] = auto_kspacing(bandgap, self.bandgap_tol)
 
             else:
                 incar[key] = setting
@@ -1260,7 +1267,7 @@ class MPRelaxSet(VaspInputSet):
 
 @due.dcite(
     Doi("10.1021/acs.jpclett.0c02405"),
-    description="AccurAccurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation",
+    description="Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation",
 )
 @due.dcite(
     Doi("10.1103/PhysRevLett.115.036402"),
@@ -1338,6 +1345,104 @@ def __post_init__(self) -> None:
                 self._config_dict["INCAR"].pop(k, None)
 
 
+@dataclass
+class MP24RelaxSet(VaspInputSet):
+    """
+    Materials Project relax set after a 2023-2024 benchmarking effort.
+
+    By default, this uses r2SCAN as the xc functional.
+    """
+
+    xc_functional: Literal["R2SCAN", "PBE", "PBESOL"] = "R2SCAN"
+    dispersion: Literal["rVV10", "D4"] | None = None
+    CONFIG = _load_yaml_config("MP24RelaxSet")
+    auto_ismear: bool = True
+
+    def __post_init__(self) -> None:
+        super().__post_init__()
+
+        to_func = {
+            "R2SCAN": "R2SCAN",
+            "PBE": "PE",
+            "PBESOL": "PS",
+        }
+
+        xc_func = self.xc_functional.upper()
+        config_updates: dict[str, Any] = {}
+        if xc_func == "R2SCAN":
+            config_updates = {"METAGGA": to_func[xc_func], "GGA": None}
+        elif xc_func in ["PBE", "PBESOL"]:
+            config_updates = {"METAGGA": None, "GGA": to_func[xc_func]}
+        else:
+            raise ValueError(f"Unknown XC functional {self.xc_functional}!")
+
+        if self.dispersion == "rVV10":
+            if xc_func == "R2SCAN":
+                config_updates = {"BPARAM": 11.95, "CPARAM": 0.0093}
+            else:
+                raise ValueError("Use of rVV10 with functionals other than r2 / SCAN is not currently supported.")
+
+        elif self.dispersion == "D4":
+            d4_pars = {
+                "R2SCAN": {
+                    "S6": 1.0,
+                    "S8": 0.60187490,
+                    "A1": 0.51559235,
+                    "A2": 5.77342911,
+                },
+                "PBE": {
+                    "S6": 1.0,
+                    "S8": 0.95948085,
+                    "A1": 0.38574991,
+                    "A2": 4.80688534,
+                },
+                "PBESOL": {
+                    "S6": 1.0,
+                    "S8": 1.71885698,
+                    "A1": 0.47901421,
+                    "A2": 5.96771589,
+                },
+            }
+            config_updates = {f"VDW_{k}": v for k, v in d4_pars[xc_func].items()}
+
+        if len(config_updates) > 0:
+            self._config_dict["INCAR"].update(config_updates)
+
+    @staticmethod
+    def _sigmoid_interp(
+        bg, min_dk: float = 0.22, max_dk: float = 0.5, shape: float = 0.43, center: float = 4.15, fac: float = 12.0
+    ):
+        delta = shape * (bg - center)
+        sigmoid = delta / (1.0 + delta**fac) ** (1.0 / fac)
+        return 0.5 * (min_dk + max_dk + (max_dk - min_dk) * sigmoid)
+
+    def _multi_sigmoid_interp(
+        self,
+        bandgap: float,
+        dks: tuple[float, ...] = (0.22, 0.44, 0.5),
+        shape: tuple[float, ...] = (1.1, 2.5),
+        center: tuple[float, ...] = (2.35, 6.1),
+        fac: tuple[float, ...] = (8, 8),
+        bg_cut: tuple[float, ...] = (4.5,),
+    ):
+        for icut, cutpt in enumerate(bg_cut):
+            min_bd = self.bandgap_tol if (icut == 0) else cutpt
+            if min_bd <= bandgap < cutpt:
+                return self._sigmoid_interp(
+                    bandgap,
+                    min_dk=dks[icut],
+                    max_dk=dks[icut + 1],
+                    shape=shape[icut],
+                    center=center[icut],
+                    fac=fac[icut],
+                )
+        return None
+
+    @property
+    def kspacing_update(self):
+        return self._multi_sigmoid_interp(self.bandgap)
+
+
 @dataclass
 class MPMetalRelaxSet(VaspInputSet):
     """
@@ -1521,7 +1626,8 @@ def __post_init__(self) -> None:
             )
 
         if self.xc_functional.upper() == "R2SCAN":
-            self._config_dict["INCAR"].update({"METAGGA": "R2SCAN", "ALGO": "ALL", "GGA": None})
+            self._config_dict["INCAR"].update({"METAGGA": "R2SCAN", "ALGO": "ALL"})
+            self._config_dict["INCAR"].pop("GGA", None)
         if self.xc_functional.upper().endswith("+U"):
             self._config_dict["INCAR"]["LDAU"] = True
 
@@ -1551,6 +1657,7 @@ class MPScanStaticSet(MPScanRelaxSet):
     def incar_updates(self) -> dict[str, Any]:
         """Updates to the INCAR config for this calculation type."""
         updates: dict[str, Any] = {
+            "ALGO": "Fast",
             "LREAL": False,
             "NSW": 0,
             "LORBIT": 11,
@@ -1570,6 +1677,46 @@ def incar_updates(self) -> dict[str, Any]:
         return updates
 
 
+@dataclass
+class MP24StaticSet(MP24RelaxSet):
+    """Create input files for a static calculation using MP24 parameters
+
+    Args:
+        structure (Structure): Structure from previous run.
+        bandgap (float): Bandgap of the structure in eV. The bandgap is used to
+            compute the appropriate k-point density and determine the smearing settings.
+        lepsilon (bool): Whether to add static dielectric calculation
+        lcalcpol (bool): Whether to turn on evaluation of the Berry phase approximations
+            for electronic polarization.
+        **kwargs: Keywords supported by MP24RelaxSet.
+    """
+
+    lepsilon: bool = False
+    lcalcpol: bool = False
+    inherit_incar: bool = True
+    auto_kspacing: bool = True
+
+    @property
+    def incar_updates(self) -> dict[str, Any]:
+        """Updates to the INCAR config for this calculation type."""
+        updates: dict[str, Any] = {
+            "NSW": 0,
+            "LORBIT": 11,
+            "ISMEAR": -5,
+        }
+
+        if self.lepsilon:
+            # LPEAD=T: numerical evaluation of overlap integral prevents
+            # LRF_COMMUTATOR errors and can lead to better expt. agreement
+            # but produces slightly different results
+            updates |= {"IBRION": 8, "LEPSILON": True, "LPEAD": True, "NSW": 1, "NPAR": None}
+
+        if self.lcalcpol:
+            updates["LCALCPOL"] = True
+
+        return updates
+
+
 @dataclass
 class MPHSEBSSet(VaspInputSet):
     """Implementation of a VaspInputSet for HSE band structure computations.

tests/io/vasp/test_sets.py

@@ -116,13 +116,14 @@ def test_sets_changed(self):
             "MPHSERelaxSet.yaml": "1779cb6a6af43ad54a12aec22882b9b8aa3469b764e29ac4ab486960d067b811",
             "VASPIncarBase.yaml": "8c1ce90d6697e45b650e1881e2b3d82a733dba17fb1bd73747a38261ec65a4c4",
             "MPSCANRelaxSet.yaml": "ad652ea740d06f9edd979494f31e25074b82b9fffdaaf7eff2ae5541fb0e6288",
-            "PBE64Base.yaml": "3434c918c17706feae397d0852f2224e771db94d7e4c988039e8658e66d87494",
+            "PBE64Base.yaml": "40e7e42159f59543b17f512666916001045f7644f422ccc45b8466d6a1cf0c48",
             "MPRelaxSet.yaml": "c9b0a519588fb3709509a9f9964632692584905e2961a0fe2e5f657561913083",
             "MITRelaxSet.yaml": "0b4bec619fa860dac648584853c3b3d5407e4148a85d0e95024fbd1dc315669d",
             "vdW_parameters.yaml": "7d2599a855533865335a313c043b6f89e03fc2633c88b6bc721723d94cc862bd",
             "MatPESStaticSet.yaml": "4ec60ad4bbbb9a756f1b3fea8ca4eab8fc767d8f6a67332e7af3908c910fd7c5",
             "MPAbsorptionSet.yaml": "e49cd0ab87864f1c244e9b5ceb4703243116ec1fbb8958a374ddff07f7a5625c",
             "PBE54Base.yaml": "cdffe123eca8b19354554b60a7f8de9b8776caac9e1da2bd2a0516b7bfac8634",
+            "MP24RelaxSet.yaml": "62035d9a270504f852f59c886165da5f5fa35a59f4c309695aac7120ad7a18ac",
         }
 
         for input_set, hash_str in hashes.items():