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ncore=4
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mshuaibii committed Jul 23, 2024
1 parent 244486d commit d225119
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1 change: 1 addition & 0 deletions src/fairchem/data/oc/utils/vasp_flags.py
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Expand Up @@ -79,6 +79,7 @@
"pp": "PBE",
"lwave": False,
"lcharg": False,
"ncore": 4,
}

RELAX_FLAGS = {"ibrion": 2, "nsw": 500}
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