diff --git a/aiida_siesta/calculations/siesta.py b/aiida_siesta/calculations/siesta.py index 8e3631c..cd17e02 100644 --- a/aiida_siesta/calculations/siesta.py +++ b/aiida_siesta/calculations/siesta.py @@ -621,6 +621,9 @@ def prepare_for_submission(self, folder): # pylint: disable=too-many-statements os.path.join(parent_calc_folder.get_remote_path(), self._restart_copy_from), self._restart_copy_to )) input_params.update({'dm-use-save-dm': "T"}) + else: + # Explicitly set dm-use-save-dm to false due to new siesta defaults + input_params.update({'dm-use-save-dm': "F"}) # ===================================== FDF file creation ====================================