diff --git a/custodian/vasp/handlers.py b/custodian/vasp/handlers.py index 2b63723b..ebf027ed 100644 --- a/custodian/vasp/handlers.py +++ b/custodian/vasp/handlers.py @@ -687,7 +687,7 @@ def correct(self, directory="./"): nelect = None # dummy value if nelect and nbands > 2 * nelect: nions = len(vi["POSCAR"].structure) - default_nbands = round(max([nelect/2+nions/2, nelect*0.6])) + default_nbands = round(max([nelect / 2 + nions / 2, nelect * 0.6])) actions.append({"dict": "INCAR", "action": {"_set": {"NBANDS": default_nbands}}}) self.error_count["auto_nbands"] += 1