diff --git a/meta_info/nomad_meta_info/castep.nomadmetainfo.json b/meta_info/nomad_meta_info/castep.nomadmetainfo.json index a51b4665117ff48773e8d6f73a9386dce4e03517..65513643fb740f15b7df8e03eb90589d37e92698 100644 --- a/meta_info/nomad_meta_info/castep.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/castep.nomadmetainfo.json @@ -759,6 +759,7 @@ "description": "ts_energy_forces_pro_store", "dtypeStr": "C", "name": "x_castep_ts_forces_pro_store", + "repeats": true, "shape": [], "superNames": [ "x_castep_section_ts_product_store" @@ -787,6 +788,7 @@ "description": "ts_energy_positions_pro_store", "dtypeStr": "C", "name": "x_castep_ts_positions_pro_store", + "repeats": true, "shape": [], "superNames": [ "x_castep_section_ts_product_store" @@ -873,6 +875,7 @@ "description": "ts_cell_vectors_pro", "dtypeStr": "C", "name": "x_castep_ts_cell_vectors_pro_store", + "repeats": true, "shape": [], "superNames": [ "x_castep_section_ts_product_store" @@ -1020,7 +1023,7 @@ "x_castep_section_ts_parameters" ] }, { - "description": "ts_force_tolerance", + "description": "ts_force_tolerance (eV/A)", "dtypeStr": "f", "name": "x_castep_ts_force_tolerance", "shape": [], @@ -1028,7 +1031,7 @@ "x_castep_section_ts_parameters" ] }, { - "description": "ts_displacement_tolerance", + "description": "ts_displacement_tolerance (A)", "dtypeStr": "f", "name": "x_castep_ts_displacement_tolerance", "shape": [], @@ -1245,6 +1248,14 @@ "superNames": [ "x_castep_section_density_mixing_parameters" ] + }, { + "description": "charge_density_mixing_cut_off_energy_for_mixing (A)", + "dtypeStr": "f", + "name": "x_castep_cut_off_energy_for_mixing", + "shape": [], + "superNames": [ + "x_castep_section_density_mixing_parameters" + ] }, { "description": "Population_analysis_cutoff_(A)", "dtypeStr": "f",