diff --git a/custodian/vasp/handlers.py b/custodian/vasp/handlers.py index 51bdce95..db788d12 100644 --- a/custodian/vasp/handlers.py +++ b/custodian/vasp/handlers.py @@ -1285,6 +1285,15 @@ def correct(self): "action": {"_set": {"SIGMA": sigma - 0.06}}, } ) + else: + # https://vasp.at/wiki/index.php/ISMEAR recommends ISMEAR = 0 if you have + # no a priori knowledge of your system ("then always use Gaussian smearing" + actions.append( + { + "dict": "INCAR", + "action": {"_set": {"ISMEAR": 0, "SIGMA": 0.05}}, + } + ) VaspModder(vi=vi).apply_actions(actions) return {"errors": ["LargeSigma"], "actions": actions}