diff --git a/src/fairchem/data/oc/utils/vasp_flags.py b/src/fairchem/data/oc/utils/vasp_flags.py index dce875df8..fdedd1396 100644 --- a/src/fairchem/data/oc/utils/vasp_flags.py +++ b/src/fairchem/data/oc/utils/vasp_flags.py @@ -79,6 +79,7 @@ "pp": "PBE", "lwave": False, "lcharg": False, + "ncore": 4, } RELAX_FLAGS = {"ibrion": 2, "nsw": 500}