diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py index 0283025a7..b81d02ccc 100644 --- a/dpdata/abacus/scf.py +++ b/dpdata/abacus/scf.py @@ -98,7 +98,7 @@ def get_energy(outlines): Etot = float(line.split()[1]) # in eV break if not Etot: - raise RuntimeError("Final total energy cannot be found in output. Unknown problem.") + return Etot,False for line in outlines: if "convergence has NOT been achieved!" in line: return Etot,False