diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index f7e4bd6fba2..53c7090da59 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -66,7 +66,7 @@ "PBE_52_W_HASH": "POTPAW_PBE_52", "PBE_54": "POT_GGA_PAW_PBE_54", "PBE_54_W_HASH": "POTPAW_PBE_54", - "PBE_64": "POT_PAW_PBE_64", + "PBE_64": "POT_GGA_PAW_PBE_64", "LDA": "POT_LDA_PAW", "LDA_52": "POT_LDA_PAW_52", "LDA_52_W_HASH": "POTPAW_LDA_52", diff --git a/tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.Fe_pv.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.Fe_pv.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.Fe_pv.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.Fe_pv.gz diff --git a/tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.O.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.O.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.O.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.O.gz diff --git a/tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.P.gz b/tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.P.gz similarity index 100% rename from tests/files/io/vasp/inputs/fake_potcars/POT_PAW_PBE_64/POTCAR.P.gz rename to tests/files/io/vasp/inputs/fake_potcars/POT_GGA_PAW_PBE_64/POTCAR.P.gz diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index bc47d69de08..716af927401 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1491,9 +1491,9 @@ def assert_config_equal(actual_config, expected_config) -> None: ], ) - # Test POT_PAW_PBE_64 PSPs + # Test POT_GGA_PAW_PBE_64 PSPs assert_config_equal( - PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_PAW_PBE_64/POTCAR.O.gz").electron_configuration, + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_64/POTCAR.O.gz").electron_configuration, [ (2, "s", 2.0), (2, "p", 4.0), @@ -1501,7 +1501,7 @@ def assert_config_equal(actual_config, expected_config) -> None: ) assert_config_equal( - PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_PAW_PBE_64/POTCAR.Fe_pv.gz").electron_configuration, + PotcarSingle.from_file(f"{FAKE_POTCAR_DIR}/POT_GGA_PAW_PBE_64/POTCAR.Fe_pv.gz").electron_configuration, [ (3, "p", 6.0), (3, "d", 7.0),