diff --git a/aiida_kkr/workflows/kkr_STM.py b/aiida_kkr/workflows/kkr_STM.py index f076ace1..5eab5266 100644 --- a/aiida_kkr/workflows/kkr_STM.py +++ b/aiida_kkr/workflows/kkr_STM.py @@ -378,6 +378,11 @@ def impurity_cluster_evaluation(self): if _VERBOSE_: t0 = time() + # Case in which we don't pass any element to embed in the impurity cluster, it + # uses the impurity files given in the inputs. + if element == []: + return impurity_info, imp_potential_node + # Check if the position is already in the cluster # for this we need to first get the position tmp_pos = self.get_tip_position_dict(element[0], element[1])