diff --git a/aiida_kkr/calculations/kkr.py b/aiida_kkr/calculations/kkr.py index 6f32ab36..0a141f80 100644 --- a/aiida_kkr/calculations/kkr.py +++ b/aiida_kkr/calculations/kkr.py @@ -300,7 +300,7 @@ def prepare_for_submission(self, tempfolder): tempr = parameters.get_dict().get('TEMPR') if tempr is None or tempr>100.: change_values.append(['TEMPR', 50.]) - N1 = parameters.get_dict().get('TEMPR') + N1 = parameters.get_dict().get('NPT1') if N1 is None or N1>0: change_values.append(['NPT1', 0]) N2 = parameters.get_dict().get('NPT2')