diff --git a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json index a4e9c4724f6c469dde7fd1aba90662b106658db9..04cb0a25e7867a588643d1cd07304ae2af57f06f 100644 --- a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json @@ -28,6 +28,22 @@ "section_single_configuration_calculation" ], "units": "N" + },{ + "description": "Geometry optimization method", + "dtypeStr": "C", + "name": "x_exciting_geometry_optimization_method", + "shape": [], + "superNames": [ + "section_single_configuration_calculation" + ] + }, { + "description": "Geometry optimization step", + "dtypeStr": "i", + "name": "x_exciting_geometry_optimization_step", + "shape": [], + "superNames": [ + "section_single_configuration_calculation" + ] }, { "description": "core correction to the Force acting on the atoms.", "dtypeStr": "f", @@ -571,7 +587,25 @@ "superNames": [ "x_exciting_section_atoms_group" ] - }, { + },{ + "description": "number to identify the atoms of a species in the geometry optimization", + "dtypeStr": "C", + "name": "x_exciting_atom_number", + "repeats": true, + "shape": [], + "superNames": [ + "x_exciting_section_atoms_group" + ] + }, { + "description": "labels of atoms in geometry optimization", + "dtypeStr": "C", + "name": "x_exciting_atom_label", + "repeats": true, + "shape": [], + "superNames": [ + "x_exciting_section_atoms_group" + ] + }, { "description": "number to identify the atoms of a species on which a magnetic field is applied", "dtypeStr": "C", "name": "x_exciting_MT_external_magnetic_field_atom_number", @@ -760,6 +794,31 @@ "section_scf_iteration" ], "units": "J" + },{ + "description": "section for geometry optimization", + "kindStr": "type_section", + "name": "x_exciting_section_geometry_optimization", + "superNames": [ + "section_run" + ] + }, { + "description": "Maximum force magnitude in geometry optimization", + "dtypeStr": "f", + "name": "x_exciting_maximum_force_magnitude", + "shape": [], + "superNames": [ + "section_single_configuration_calculation" + ], + "units": "N" + }, { + "description": "Value of threshold for the force modulus as convergence criterion of the geometry_optimization_method used in exciting", + "dtypeStr": "f", + "name": "x_exciting_geometry_optimization_threshold_force", + "shape": [], + "superNames": [ + "section_single_configuration_calculation" + ], + "units": "N" }, { "description": "Hartree energy final", "dtypeStr": "f",