diff --git a/meta_info/nomad_meta_info/common.nomadmetainfo.json b/meta_info/nomad_meta_info/common.nomadmetainfo.json index b9803a6df4c34cbee47c810ee4c6fb959def16ab..3e5efdf2fd9025090b5960920c84419b629fbf99 100644 --- a/meta_info/nomad_meta_info/common.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/common.nomadmetainfo.json @@ -952,6 +952,14 @@ "superNames": [ "error_estimate_partial" ] + }, { + "description": "Determines whether a geometry optimization is converged.", + "dtypeStr": "b", + "name": "geometry_optimization_converged", + "shape": [], + "superNames": [ + "section_run" + ] }, { "description": "Assignent, for each section_basis_set, of a basis set (as given in section_basis_set_atom_centered) to an atom.", "dtypeStr": "r", @@ -1351,14 +1359,6 @@ "superNames": [ "section_run" ] - }, { - "description": "Determines whether a run is converged.", - "dtypeStr": "b", - "name": "run_converged", - "shape": [], - "superNames": [ - "section_run" - ] }, { "description": "Hosts that did run this simulation, this is a mapping, host->json value that might give extra program dependent information on how that host is used", "dtypeStr": "D", diff --git a/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json b/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json index 111ffc5a5f1db19b4f32c3abf4bd12d0f3777fd3..3e52ba0385e5540437132768a18a8f302796833e 100644 --- a/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json @@ -539,6 +539,14 @@ "section_system_description" ], "units": "m" + }, { + "description": "Determines whether a geoemtry optimization is converged.", + "dtypeStr": "C", + "name": "fhi_aims_geometry_optimization_converged", + "shape": [], + "superNames": [ + "section_single_configuration_calculation" + ] }, { "description": "-", "dtypeStr": "C", @@ -604,14 +612,6 @@ "superNames": [ "section_run" ] - }, { - "description": "Determines whether a run is converged.", - "dtypeStr": "C", - "name": "fhi_aims_run_converged", - "shape": [], - "superNames": [ - "section_run" - ] }, { "description": "-", "dtypeStr": "C", @@ -704,7 +704,7 @@ "name": "fhi_aims_single_configuration_calculation_converged", "shape": [], "superNames": [ - "section_single_configuration_calculation" + "section_scf_iteration" ] }] }