Add VASP setting for the dftd4 vdW functional and extend PBE_64 suppo…

…rt. (#3967)

* Add VASP setting for the dftd4 vdW functional and extend PBE_64 support

- Add IVDW: 13 for dftd4 in vdW_parameters.yaml
- Support PBE_64 functional in MPScanRelaxSet, MVLRelax52Set, MVLScanRelaxSet, and LobsterSet
- Update documentation and error messages to include PBE_64
- Add warning for LobsterSet when using PBE_64 POTCARs with PBE_54 basis functions
- Update relevant test cases to accommodate PBE_64 support

* Update the warning message of LobsterSet to include PBE_52 POTCARs as well.

---------

Co-authored-by: Janosh Riebesell <[email protected]>

src/pymatgen/io/vasp/sets.py

@@ -145,7 +145,7 @@ class VaspInputSet(InputGenerator, abc.ABC):
             atomic species are grouped together.
         user_potcar_functional (str): Functional to use. Default (None) is to use the
             functional in the config dictionary. Valid values: "PBE", "PBE_52",
-            "PBE_54", "LDA", "LDA_52", "LDA_54", "PW91", "LDA_US", "PW91_US".
+            "PBE_54", "PBE_64", "LDA", "LDA_52", "LDA_54", "PW91", "LDA_US", "PW91_US".
         force_gamma (bool): Force gamma centered kpoint generation. Default (False) is
             to use the Automatic Density kpoint scheme, which will use the Gamma
             centered generation scheme for hexagonal cells, and Monkhorst-Pack otherwise.
@@ -1281,7 +1281,7 @@ class MPScanRelaxSet(VaspInputSet):
 
         2. Meta-GGA calculations require POTCAR files that include
         information on the kinetic energy density of the core-electrons,
-        i.e. "PBE_52" or "PBE_54". Make sure the POTCARs include the
+        i.e. "PBE_52", "PBE_54" or "PBE_64". Make sure the POTCARs include the
         following lines (see VASP wiki for more details):
 
             $ grep kinetic POTCAR
@@ -1322,7 +1322,7 @@ class MPScanRelaxSet(VaspInputSet):
     user_potcar_functional: UserPotcarFunctional = "PBE_54"
     auto_ismear: bool = True
     CONFIG = _load_yaml_config("MPSCANRelaxSet")
-    _valid_potcars: Sequence[str] | None = ("PBE_52", "PBE_54")
+    _valid_potcars: Sequence[str] | None = ("PBE_52", "PBE_54", "PBE_64")
 
     def __post_init__(self) -> None:
         super().__post_init__()
@@ -2295,13 +2295,13 @@ class MVLRelax52Set(VaspInputSet):
 
     Args:
         structure (Structure): input structure.
-        user_potcar_functional (str): choose from "PBE_52" and "PBE_54".
+        user_potcar_functional (str): choose from "PBE_52", "PBE_54" and "PBE_64".
         **kwargs: Other kwargs supported by VaspInputSet.
     """
 
     user_potcar_functional: UserPotcarFunctional = "PBE_52"
     CONFIG = _load_yaml_config("MVLRelax52Set")
-    _valid_potcars: Sequence[str] | None = ("PBE_52", "PBE_54")
+    _valid_potcars: Sequence[str] | None = ("PBE_52", "PBE_54", "PBE_64")
 
 
 class MITNEBSet(VaspInputSet):
@@ -2635,7 +2635,7 @@ class MVLScanRelaxSet(VaspInputSet):
 
         2. Meta-GGA calculations require POTCAR files that include
         information on the kinetic energy density of the core-electrons,
-        i.e. "PBE_52" or "PBE_54". Make sure the POTCAR including the
+        i.e. "PBE_52", "PBE_54" or "PBE_64". Make sure the POTCAR including the
         following lines (see VASP wiki for more details):
 
             $ grep kinetic POTCAR
@@ -2652,13 +2652,13 @@ class MVLScanRelaxSet(VaspInputSet):
     """
 
     user_potcar_functional: UserPotcarFunctional = "PBE_52"
-    _valid_potcars: Sequence[str] | None = ("PBE_52", "PBE_54")
+    _valid_potcars: Sequence[str] | None = ("PBE_52", "PBE_54", "PBE_64")
     CONFIG = MPRelaxSet.CONFIG
 
     def __post_init__(self) -> None:
         super().__post_init__()
-        if self.user_potcar_functional not in {"PBE_52", "PBE_54"}:
-            raise ValueError("SCAN calculations require PBE_52 or PBE_54!")
+        if self.user_potcar_functional not in {"PBE_52", "PBE_54", "PBE_64"}:
+            raise ValueError("SCAN calculations require PBE_52, PBE_54, or PBE_64!")
 
     @property
     def incar_updates(self) -> dict[str, Any]:
@@ -2708,12 +2708,19 @@ class LobsterSet(VaspInputSet):
     user_potcar_functional: UserPotcarFunctional = "PBE_54"
 
     CONFIG = MPRelaxSet.CONFIG
-    _valid_potcars: Sequence[str] | None = ("PBE_52", "PBE_54")
+    _valid_potcars: Sequence[str] | None = ("PBE_52", "PBE_54", "PBE_64")
 
     def __post_init__(self) -> None:
         super().__post_init__()
         warnings.warn("Make sure that all parameters are okay! This is a brand new implementation.")
 
+        if self.user_potcar_functional in ["PBE_52", "PBE_64"]:
+            warnings.warn(
+                f"Using {self.user_potcar_functional} POTCARs with basis functions generated for PBE_54 POTCARs. "
+                "Basis functions for elements with obsoleted, updated or newly added POTCARs in "
+                f"{self.user_potcar_functional} will not be available and may cause errors or inaccuracies.",
+                BadInputSetWarning,
+            )
         if self.isym not in {-1, 0}:
             raise ValueError("Lobster cannot digest WAVEFUNCTIONS with symmetry. isym must be -1 or 0")
         if self.ismear not in {-5, 0}:

src/pymatgen/io/vasp/vdW_parameters.yaml

@@ -5,6 +5,8 @@ dftd3:
     IVDW: 11
 dftd3-bj:
     IVDW: 12
+dftd4:
+    IVDW: 13
 ts:
     IVDW: 2
 ts-hirshfeld:

tests/io/vasp/test_sets.py

@@ -119,7 +119,7 @@ def test_sets_changed(self):
             "PBE64Base.yaml": "3434c918c17706feae397d0852f2224e771db94d7e4c988039e8658e66d87494",
             "MPRelaxSet.yaml": "c9b0a519588fb3709509a9f9964632692584905e2961a0fe2e5f657561913083",
             "MITRelaxSet.yaml": "0b4bec619fa860dac648584853c3b3d5407e4148a85d0e95024fbd1dc315669d",
-            "vdW_parameters.yaml": "977c226a1b44831382e772a464aecb7f6297c98d7efc9190f8c18e0b73be2666",
+            "vdW_parameters.yaml": "7d2599a855533865335a313c043b6f89e03fc2633c88b6bc721723d94cc862bd",
             "MatPESStaticSet.yaml": "4ec60ad4bbbb9a756f1b3fea8ca4eab8fc767d8f6a67332e7af3908c910fd7c5",
             "MPAbsorptionSet.yaml": "e49cd0ab87864f1c244e9b5ceb4703243116ec1fbb8958a374ddff07f7a5625c",
             "PBE54Base.yaml": "cdffe123eca8b19354554b60a7f8de9b8776caac9e1da2bd2a0516b7bfac8634",
@@ -1676,7 +1676,7 @@ def test_potcar(self):
         assert input_set.potcar.functional == "PBE_52"
 
         with pytest.raises(
-            ValueError, match=r"Invalid user_potcar_functional='PBE', must be one of \('PBE_52', 'PBE_54'\)"
+            ValueError, match=r"Invalid user_potcar_functional='PBE', must be one of \('PBE_52', 'PBE_54', 'PBE_64'\)"
         ):
             MVLScanRelaxSet(self.struct, user_potcar_functional="PBE")
 
@@ -1687,7 +1687,7 @@ def test_potcar(self):
     #     assert test_potcar_set_1.potcar.functional == "PBE_54"
     #
     #     with pytest.raises(
-    #         ValueError, match=r"Invalid user_potcar_functional='PBE', must be one of \('PBE_52', 'PBE_54'\)"
+    #         ValueError, match=r"Invalid user_potcar_functional='PBE', must be one of \('PBE_52', 'PBE_54', 'PBE_64'\)"
     #     ):
     #         self.set(self.struct, user_potcar_functional="PBE")
     #
@@ -1806,7 +1806,7 @@ def test_potcar(self):
         assert input_set.potcar.functional == "PBE_54"
 
         with pytest.raises(
-            ValueError, match=r"Invalid user_potcar_functional='PBE', must be one of \('PBE_52', 'PBE_54'\)"
+            ValueError, match=r"Invalid user_potcar_functional='PBE', must be one of \('PBE_52', 'PBE_54', 'PBE_64'\)"
         ):
             MPScanRelaxSet(self.struct, user_potcar_functional="PBE")
 
@@ -1976,7 +1976,7 @@ def test_potcar(self):
         assert test_potcar_set_1.potcar.functional == "PBE_52"
 
         with pytest.raises(
-            ValueError, match=r"Invalid user_potcar_functional='PBE', must be one of \('PBE_52', 'PBE_54'\)"
+            ValueError, match=r"Invalid user_potcar_functional='PBE', must be one of \('PBE_52', 'PBE_54', 'PBE_64'\)"
         ):
             self.set(self.struct, user_potcar_functional="PBE")