diff --git a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json index f7efd8690b91e37fbaaa390cff5d07e1cb416d0a..9d65404b7e41fd750fad98916714fbf5211c14de 100644 --- a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json @@ -9,35 +9,43 @@ "metaInfos": [ { "description": "kpoints for bandstructure", "dtypeStr": "f", - "name": "exciting_band_k", + "name": "x_exciting_band_k", "repeats": true, "shape": [], "superNames": [ - "exciting_section_bandstructure" + "x_exciting_section_bandstructure" ], "units": "m^-1" }, { "description": "Bandstructure energy values", "dtypeStr": "f", - "name": "exciting_band_value", + "name": "x_exciting_band_value", "repeats": true, "shape": [], "superNames": [ - "exciting_section_bandstructure" + "x_exciting_section_bandstructure" ], "units": "J" }, { "description": "Brillouin zone volume", "dtypeStr": "f", - "name": "exciting_brillouin_zone_volume", + "name": "x_exciting_brillouin_zone_volume", "superNames": [ "section_system" ], "units": "m^-3" + }, { + "description": "exciting IBS force convergence", + "dtypeStr": "f", + "name": "x_exciting_IBS_force_convergence_scf_iteration", + "shape": [], + "superNames": [ + "section_scf_iteration" + ] }, { "description": "exciting charge convergence", "dtypeStr": "f", - "name": "exciting_charge_convergence_scf_iteration", + "name": "x_exciting_charge_convergence_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -45,14 +53,14 @@ }, { "description": "Core charge", "dtypeStr": "f", - "name": "exciting_core_charge", + "name": "x_exciting_core_charge", "superNames": [ "section_system" ] }, { "description": "Core-electron kinetic energy", "dtypeStr": "f", - "name": "exciting_core_electron_kinetic_energy_scf_iteration", + "name": "x_exciting_core_electron_kinetic_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -62,7 +70,7 @@ }, { "description": "Core-electron kinetic energy final", "dtypeStr": "f", - "name": "exciting_core_electron_kinetic_energy", + "name": "x_exciting_core_electron_kinetic_energy", "shape": [], "superNames": [ "energy_component", @@ -72,7 +80,7 @@ }, { "description": "Core leakage", "dtypeStr": "f", - "name": "exciting_core_leakage_scf_iteration", + "name": "x_exciting_core_leakage_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -81,7 +89,7 @@ }, { "description": "Core leakage", "dtypeStr": "f", - "name": "exciting_core_leakage", + "name": "x_exciting_core_leakage", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -90,7 +98,7 @@ }, { "description": "Correlation energy", "dtypeStr": "f", - "name": "exciting_correlation_energy_scf_iteration", + "name": "x_exciting_correlation_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -100,7 +108,7 @@ }, { "description": "Correlation energy final", "dtypeStr": "f", - "name": "exciting_correlation_energy", + "name": "x_exciting_correlation_energy", "shape": [], "superNames": [ "energy_component", @@ -110,7 +118,7 @@ }, { "description": "Coulomb energy", "dtypeStr": "f", - "name": "exciting_coulomb_energy_scf_iteration", + "name": "x_exciting_coulomb_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -120,7 +128,7 @@ }, { "description": "Coulomb energy final", "dtypeStr": "f", - "name": "exciting_coulomb_energy", + "name": "x_exciting_coulomb_energy", "shape": [], "superNames": [ "energy_component", @@ -130,7 +138,7 @@ }, { "description": "Coulomb potential energy", "dtypeStr": "f", - "name": "exciting_coulomb_potential_energy_scf_iteration", + "name": "x_exciting_coulomb_potential_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -140,7 +148,7 @@ }, { "description": "Coulomb potential energy final", "dtypeStr": "f", - "name": "exciting_coulomb_potential_energy", + "name": "x_exciting_coulomb_potential_energy", "shape": [], "superNames": [ "energy_component", @@ -150,18 +158,18 @@ }, { "description": "energy value for a dos point", "dtypeStr": "f", - "name": "exciting_dos_energy", + "name": "x_exciting_dos_energy", "repeats": true, "shape": [], "superNames": [ "energy_value", - "exciting_section_dos" + "x_exciting_section_dos" ], "units": "J" }, { "description": "DOS at Fermi energy", "dtypeStr": "f", - "name": "exciting_dos_fermi_scf_iteration", + "name": "x_exciting_dos_fermi_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -170,7 +178,7 @@ }, { "description": "DOS at Fermi energy", "dtypeStr": "f", - "name": "exciting_dos_fermi", + "name": "x_exciting_dos_fermi", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -179,17 +187,17 @@ }, { "description": "Density of states values", "dtypeStr": "f", - "name": "exciting_dos_value", + "name": "x_exciting_dos_value", "repeats": true, "shape": [], "superNames": [ - "exciting_section_dos" + "x_exciting_section_dos" ], "units": "J^-1" }, { "description": "exciting effective potential convergence", "dtypeStr": "f", - "name": "exciting_effective_potential_convergence_scf_iteration", + "name": "x_exciting_effective_potential_convergence_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -197,7 +205,7 @@ }, { "description": "Effective potential energy", "dtypeStr": "f", - "name": "exciting_effective_potential_energy_scf_iteration", + "name": "x_exciting_effective_potential_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -207,7 +215,7 @@ }, { "description": "Effective potential energy final", "dtypeStr": "f", - "name": "exciting_effective_potential_energy", + "name": "x_exciting_effective_potential_energy", "shape": [], "superNames": [ "energy_component", @@ -217,7 +225,7 @@ }, { "description": "Electron-nuclear energy", "dtypeStr": "f", - "name": "exciting_electron_nuclear_energy_scf_iteration", + "name": "x_exciting_electron_nuclear_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -227,7 +235,7 @@ }, { "description": "Electron-nuclear energy final", "dtypeStr": "f", - "name": "exciting_electron_nuclear_energy", + "name": "x_exciting_electron_nuclear_energy", "shape": [], "superNames": [ "energy_component", @@ -237,21 +245,21 @@ }, { "description": "Electronic charge", "dtypeStr": "f", - "name": "exciting_electronic_charge", + "name": "x_exciting_electronic_charge", "superNames": [ "section_system" ] }, { "description": "Number of empty states", - "dtypeStr": "f", - "name": "exciting_empty_states", + "dtypeStr": "i", + "name": "x_exciting_empty_states", "superNames": [ "section_system" ] }, { "description": "exciting energy convergence", "dtypeStr": "f", - "name": "exciting_energy_convergence_scf_iteration", + "name": "x_exciting_energy_convergence_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -259,7 +267,7 @@ }, { "description": "Exchange energy", "dtypeStr": "f", - "name": "exciting_exchange_energy_scf_iteration", + "name": "x_exciting_exchange_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -269,7 +277,7 @@ }, { "description": "Exchange energy final", "dtypeStr": "f", - "name": "exciting_exchange_energy", + "name": "x_exciting_exchange_energy", "shape": [], "superNames": [ "energy_component", @@ -279,7 +287,7 @@ }, { "description": "Fermi energy", "dtypeStr": "f", - "name": "exciting_fermi_energy_scf_iteration", + "name": "x_exciting_fermi_energy_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -288,7 +296,7 @@ }, { "description": "Fermi energy final", "dtypeStr": "f", - "name": "exciting_fermi_energy", + "name": "x_exciting_fermi_energy", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -297,7 +305,7 @@ }, { "description": "Estimated fundamental gap", "dtypeStr": "f", - "name": "exciting_gap_scf_iteration", + "name": "x_exciting_gap_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -306,7 +314,7 @@ }, { "description": "Estimated fundamental gap", "dtypeStr": "f", - "name": "exciting_gap", + "name": "x_exciting_gap", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -315,7 +323,7 @@ }, { "description": "labels of atom", "dtypeStr": "C", - "name": "exciting_geometry_atom_labels", + "name": "x_exciting_geometry_atom_labels", "repeats": true, "shape": [], "superNames": [ @@ -324,7 +332,7 @@ }, { "description": "x component of atomic position", "dtypeStr": "f", - "name": "exciting_geometry_atom_positions_x", + "name": "x_exciting_geometry_atom_positions_x", "repeats": true, "shape": [], "superNames": [ @@ -334,7 +342,7 @@ }, { "description": "y component of atomic position", "dtypeStr": "f", - "name": "exciting_geometry_atom_positions_y", + "name": "x_exciting_geometry_atom_positions_y", "repeats": true, "shape": [], "superNames": [ @@ -344,7 +352,7 @@ }, { "description": "z component of atomic position", "dtypeStr": "f", - "name": "exciting_geometry_atom_positions_z", + "name": "x_exciting_geometry_atom_positions_z", "repeats": true, "shape": [], "superNames": [ @@ -354,104 +362,104 @@ }, { "description": "x component of lattice vector", "dtypeStr": "f", - "name": "exciting_geometry_lattice_vector_x", + "name": "x_exciting_geometry_lattice_vector_x", "shape": [], "superNames": [ - "exciting_section_lattice_vectors" + "x_exciting_section_lattice_vectors" ], "units": "m" }, { "description": "y component of lattice vector", "dtypeStr": "f", - "name": "exciting_geometry_lattice_vector_y", + "name": "x_exciting_geometry_lattice_vector_y", "shape": [], "superNames": [ - "exciting_section_lattice_vectors" + "x_exciting_section_lattice_vectors" ], "units": "m" }, { "description": "z component of lattice vector", "dtypeStr": "f", - "name": "exciting_geometry_lattice_vector_z", + "name": "x_exciting_geometry_lattice_vector_z", "shape": [], "superNames": [ - "exciting_section_lattice_vectors" + "x_exciting_section_lattice_vectors" ], "units": "m" }, { "description": "x component of reciprocal lattice vector", "dtypeStr": "f", - "name": "exciting_geometry_reciprocal_lattice_vector_x", + "name": "x_exciting_geometry_reciprocal_lattice_vector_x", "shape": [], "superNames": [ - "exciting_section_reciprocal_lattice_vectors" + "x_exciting_section_reciprocal_lattice_vectors" ], "units": "m^-1" }, { "description": "y component of reciprocal lattice vector", "dtypeStr": "f", - "name": "exciting_geometry_reciprocal_lattice_vector_y", + "name": "x_exciting_geometry_reciprocal_lattice_vector_y", "shape": [], "superNames": [ - "exciting_section_reciprocal_lattice_vectors" + "x_exciting_section_reciprocal_lattice_vectors" ], "units": "m^-1" }, { "description": "z component of reciprocal lattice vector", "dtypeStr": "f", - "name": "exciting_geometry_reciprocal_lattice_vector_z", + "name": "x_exciting_geometry_reciprocal_lattice_vector_z", "shape": [], "superNames": [ - "exciting_section_reciprocal_lattice_vectors" + "x_exciting_section_reciprocal_lattice_vectors" ], "units": "m^-1" }, { "description": "Maximum length of |G|", "dtypeStr": "f", - "name": "exciting_gmaxvr", + "name": "x_exciting_gmaxvr", "superNames": [ "section_system" ], "units": "m^-1" }, { "description": "G-vector grid size x", - "dtypeStr": "f", - "name": "exciting_gvector_size_x", + "dtypeStr": "i", + "name": "x_exciting_gvector_size_x", "superNames": [ "section_system" ] }, { "description": "G-vector grid size y", - "dtypeStr": "f", - "name": "exciting_gvector_size_y", + "dtypeStr": "i", + "name": "x_exciting_gvector_size_y", "superNames": [ "section_system" ] }, { "description": "G-vector grid size z", - "dtypeStr": "f", - "name": "exciting_gvector_size_z", + "dtypeStr": "i", + "name": "x_exciting_gvector_size_z", "superNames": [ "section_system" ] }, { "description": "G-vector total", - "dtypeStr": "f", - "name": "exciting_gvector_total", + "dtypeStr": "i", + "name": "x_exciting_gvector_total", "superNames": [ "section_system" ] }, { "description": "Maximum Hamiltonian size", - "dtypeStr": "f", - "name": "exciting_hamiltonian_size", + "dtypeStr": "i", + "name": "x_exciting_hamiltonian_size", "superNames": [ "section_system" ] }, { "description": "Hartree energy", "dtypeStr": "f", - "name": "exciting_hartree_energy_scf_iteration", + "name": "x_exciting_hartree_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -461,7 +469,7 @@ }, { "description": "Hartree energy final", "dtypeStr": "f", - "name": "exciting_hartree_energy", + "name": "x_exciting_hartree_energy", "shape": [], "superNames": [ "energy_component", @@ -471,7 +479,7 @@ }, { "description": "Interstitial charge", "dtypeStr": "f", - "name": "exciting_interstitial_charge_scf_iteration", + "name": "x_exciting_interstitial_charge_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -480,7 +488,7 @@ }, { "description": "Interstitial charge", "dtypeStr": "f", - "name": "exciting_interstitial_charge", + "name": "x_exciting_interstitial_charge", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -489,42 +497,42 @@ }, { "description": "K-points offset x component", "dtypeStr": "f", - "name": "exciting_kpoint_offset_x", + "name": "x_exciting_kpoint_offset_x", "superNames": [ "section_system" ] }, { "description": "K-points offset y component", "dtypeStr": "f", - "name": "exciting_kpoint_offset_y", + "name": "x_exciting_kpoint_offset_y", "superNames": [ "section_system" ] }, { "description": "K-points offset z component", "dtypeStr": "f", - "name": "exciting_kpoint_offset_z", + "name": "x_exciting_kpoint_offset_z", "superNames": [ "section_system" ] }, { "description": "Angular momentum cut-off for the APW functions", - "dtypeStr": "f", - "name": "exciting_lmaxapw", + "dtypeStr": "i", + "name": "x_exciting_lmaxapw", "superNames": [ "section_system" ] }, { "description": "Total number of local-orbitals", - "dtypeStr": "f", - "name": "exciting_lo", + "dtypeStr": "i", + "name": "x_exciting_lo", "superNames": [ "section_system" ] }, { "description": "Madelung energy", "dtypeStr": "f", - "name": "exciting_madelung_energy_scf_iteration", + "name": "x_exciting_madelung_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -534,7 +542,7 @@ }, { "description": "Madelung energy final", "dtypeStr": "f", - "name": "exciting_madelung_energy", + "name": "x_exciting_madelung_energy", "shape": [], "superNames": [ "energy_component", @@ -544,14 +552,14 @@ }, { "description": "muffin-tin points", "dtypeStr": "i", - "name": "exciting_muffin_tin_points", + "name": "x_exciting_muffin_tin_points", "superNames": [ "section_system" ] }, { "description": "muffin-tin radius", "dtypeStr": "f", - "name": "exciting_muffin_tin_radius", + "name": "x_exciting_muffin_tin_radius", "superNames": [ "section_system" ], @@ -559,14 +567,14 @@ }, { "description": "Nuclear charge", "dtypeStr": "f", - "name": "exciting_nuclear_charge", + "name": "x_exciting_nuclear_charge", "superNames": [ "section_system" ] }, { "description": "Nuclear-nuclear energy", "dtypeStr": "f", - "name": "exciting_nuclear_nuclear_energy_scf_iteration", + "name": "x_exciting_nuclear_nuclear_energy_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -576,7 +584,7 @@ }, { "description": "Nuclear-nuclear energy final", "dtypeStr": "f", - "name": "exciting_nuclear_nuclear_energy", + "name": "x_exciting_nuclear_nuclear_energy", "shape": [], "superNames": [ "energy_component", @@ -585,50 +593,50 @@ "units": "J" }, { "description": "number k-points x", - "dtypeStr": "f", - "name": "exciting_number_kpoint_x", + "dtypeStr": "i", + "name": "x_exciting_number_kpoint_x", "superNames": [ "section_system" ] }, { "description": "number k-points y", - "dtypeStr": "f", - "name": "exciting_number_kpoint_y", + "dtypeStr": "i", + "name": "x_exciting_number_kpoint_y", "superNames": [ "section_system" ] }, { "description": "number k-points z", - "dtypeStr": "f", - "name": "exciting_number_kpoint_z", + "dtypeStr": "i", + "name": "x_exciting_number_kpoint_z", "superNames": [ "section_system" ] }, { "description": "number k-points", - "dtypeStr": "f", - "name": "exciting_number_kpoints", + "dtypeStr": "i", + "name": "x_exciting_number_kpoints", "superNames": [ "section_system" ] }, { "description": "Mixing type for potential", "dtypeStr": "C", - "name": "exciting_potential_mixing", + "name": "x_exciting_potential_mixing", "superNames": [ "section_system" ] }, { "description": "Maximum number of plane-waves", - "dtypeStr": "f", - "name": "exciting_pw", + "dtypeStr": "i", + "name": "x_exciting_pw", "superNames": [ "section_system" ] }, { "description": "Radius MT * Gmax", "dtypeStr": "f", - "name": "exciting_rgkmax", + "name": "x_exciting_rgkmax", "superNames": [ "section_system" ], @@ -636,56 +644,56 @@ }, { "description": "bandstructure values", "kindStr": "type_section", - "name": "exciting_section_bandstructure", + "name": "x_exciting_section_bandstructure", "superNames": [ "section_single_configuration_calculation" ] }, { "description": "dos values", "kindStr": "type_section", - "name": "exciting_section_dos", + "name": "x_exciting_section_dos", "superNames": [ "section_single_configuration_calculation" ] }, { "description": "lattice vectors", "kindStr": "type_section", - "name": "exciting_section_lattice_vectors", + "name": "x_exciting_section_lattice_vectors", "superNames": [ "section_system" ] }, { "description": "reciprocal lattice vectors", "kindStr": "type_section", - "name": "exciting_section_reciprocal_lattice_vectors", + "name": "x_exciting_section_reciprocal_lattice_vectors", "superNames": [ "section_system" ] }, { "description": "exciting functional section", "kindStr": "type_section", - "name": "exciting_section_xc", + "name": "x_exciting_section_xc", "superNames": [ "section_method" ] }, { "description": "Smearing scheme for KS occupancies", "dtypeStr": "C", - "name": "exciting_smearing_type", + "name": "x_exciting_smearing_type", "superNames": [ "section_system" ] }, { "description": "Smearing width for KS occupancies", "dtypeStr": "f", - "name": "exciting_smearing_width", + "name": "x_exciting_smearing_width", "superNames": [ "section_system" ] }, { "description": "scf iteration time", "dtypeStr": "f", - "name": "exciting_time_scf_iteration", + "name": "x_exciting_time_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -693,7 +701,7 @@ }, { "description": "Total charge in muffin-tins", "dtypeStr": "f", - "name": "exciting_total_MT_charge_scf_iteration", + "name": "x_exciting_total_MT_charge_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -702,7 +710,7 @@ }, { "description": "Total charge in muffin-tins", "dtypeStr": "f", - "name": "exciting_total_MT_charge", + "name": "x_exciting_total_MT_charge", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -711,7 +719,7 @@ }, { "description": "unit cell volume", "dtypeStr": "f", - "name": "exciting_unit_cell_volume", + "name": "x_exciting_unit_cell_volume", "superNames": [ "section_system" ], @@ -719,36 +727,43 @@ }, { "description": "Valence charge", "dtypeStr": "f", - "name": "exciting_valence_charge", + "name": "x_exciting_valence_charge", "superNames": [ "section_system" ] }, { "description": "Total number of valence states", - "dtypeStr": "f", - "name": "exciting_valence_states", + "dtypeStr": "i", + "name": "x_exciting_valence_states", "superNames": [ "section_system" ] }, { "description": "Effective Wigner radius", "dtypeStr": "f", - "name": "exciting_wigner_radius", + "name": "x_exciting_wigner_radius", "superNames": [ "section_system" ], "units": "m" + }, { + "description": "index for exciting functional", + "kindStr": "type_section", + "name": "x_exciting_section_xc", + "superNames": [ + "section_system" + ] }, { "description": "index for exciting functional", "dtypeStr": "i", - "name": "exciting_xc_functional", + "name": "x_exciting_xc_functional", "superNames": [ - "exciting_section_xc" + "x_exciting_section_xc" ] }, { "description": "XC potential", "dtypeStr": "f", - "name": "exciting_XC_potential_scf_iteration", + "name": "x_exciting_XC_potential_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -758,7 +773,7 @@ }, { "description": "XC potential final", "dtypeStr": "f", - "name": "exciting_XC_potential", + "name": "x_exciting_XC_potential", "shape": [], "superNames": [ "energy_component",