{ "type":"nomad_meta_info_1_0", "name":"abinit", "description":"meta info used by the ABINIT parser, all names are expected to start with x_abinit_", "dependencies":[{ "relativePath":"abinit_autogenerated.meta_dictionary.json" },{ "relativePath":"common.meta_dictionary.json" },{ "relativePath":"public.meta_dictionary.json" }], "metaInfos":[{ "name":"x_abinit_atom_force", "description":"Force acting on an atom at the end of a single configuration calculation", "superNames":["section_single_configuration_calculation"], "dtypeStr":"C", "repeats":true },{ "name":"x_abinit_atom_force_final", "description":"Force acting on an atom at the end of the dataset", "superNames":["section_single_configuration_calculation"], "dtypeStr":"C", "repeats":true },{ "name":"x_abinit_atom_xcart", "description":"Cartesian coordinates of an atom at the end of a single configuration calculation", "superNames":["section_system"], "dtypeStr":"C", "repeats":true },{ "name":"x_abinit_atom_xcart_final", "description":"Cartesian coordinates of an atom at the end of the dataset", "superNames":["section_system"], "dtypeStr":"C", "repeats":true },{ "name":"x_abinit_completed", "description":"Message that the calculation was completed", "superNames":["section_run"], "dtypeStr":"C" },{ "name":"x_abinit_dataset_number", "description":"Dataset number", "superNames":["x_abinit_section_dataset_header"], "dtypeStr":"i", "repeats":true },{ "name":"x_abinit_eig_filename", "description":"Name of file where the eigenvalues were written to.", "superNames":["x_abinit_section_dataset"], "dtypeStr":"C" },{ "name":"x_abinit_eigenvalues", "description":"List of eigenvalues on a given k-point", "superNames":["section_eigenvalues"], "dtypeStr":"C", "repeats":true },{ "name":"x_abinit_energy_band", "description":"Band energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_ewald", "description":"Ewald energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_hartree", "description":"Hartree energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_internal", "description":"Internal energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_kinetic", "description":"Kinetic energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_ktentropy", "description":"-kT*entropy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_psp_core", "description":"Pseudopotential core energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_psp_local", "description":"Local pseudopotential energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_psp_nonlocal", "description":"Non-local pseudopotential energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_total", "description":"Total energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_energy_xc", "description":"XC energy", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_fermi_energy", "description":"Fermi energy.", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_geometry_optimization_converged", "description":"Determines whether a geometry optimization is converged.", "superNames":["x_abinit_section_dataset"], "dtypeStr":"C" },{ "name":"x_abinit_input_file", "description":"Input file name", "superNames":["section_run"], "dtypeStr":"C" },{ "name":"x_abinit_input_files_root", "description":"Root for input files", "superNames":["section_run"], "dtypeStr":"C" },{ "name":"x_abinit_kpt", "description":"The reduced coordinates of a k-point", "superNames":["section_eigenvalues"], "dtypeStr":"C", "repeats":true },{ "name":"x_abinit_magnetisation", "description":"Total magnetisation.", "superNames":["section_single_configuration_calculation"], "dtypeStr":"f" },{ "name":"x_abinit_occupations", "description":"List of occupations on a given k-point", "superNames":["section_eigenvalues"], "dtypeStr":"C", "repeats":true },{ "name":"x_abinit_output_file", "description":"Output file name", "superNames":["section_run"], "dtypeStr":"C" },{ "name":"x_abinit_output_files_root", "description":"Root for output files", "superNames":["section_run"], "dtypeStr":"C" },{ "name":"x_abinit_parallel_compilation", "description":"Parallel or sequential compilation", "superNames":["section_run"], "dtypeStr":"C" },{ "name":"x_abinit_section_dataset_header", "kindStr":"type_section", "description":"-", "superNames":["x_abinit_section_dataset"] },{ "name":"x_abinit_section_stress_tensor", "kindStr":"type_section", "description":"Section describing the stress tensor", "superNames":["section_single_configuration_calculation"] },{ "name":"x_abinit_section_var", "kindStr":"type_section", "description":"-", "superNames":["section_run"] },{ "name":"x_abinit_single_configuration_calculation_converged", "description":"Determines whether a single configuration calculation is converged.", "superNames":["section_single_configuration_calculation"], "dtypeStr":"C" },{ "name":"x_abinit_start_date", "description":"Start date as string", "superNames":["section_run"], "dtypeStr":"C" },{ "name":"x_abinit_start_time", "description":"Start time as string", "superNames":["section_run"], "dtypeStr":"C" },{ "name":"x_abinit_stress_tensor_xx", "description":"xx component of the stress tensor", "superNames":["x_abinit_section_stress_tensor"], "dtypeStr":"f" },{ "name":"x_abinit_stress_tensor_yx", "description":"yx component of the stress tensor", "superNames":["x_abinit_section_stress_tensor"], "dtypeStr":"f" },{ "name":"x_abinit_stress_tensor_yy", "description":"yy component of the stress tensor", "superNames":["x_abinit_section_stress_tensor"], "dtypeStr":"f" },{ "name":"x_abinit_stress_tensor_zx", "description":"zx component of the stress tensor", "superNames":["x_abinit_section_stress_tensor"], "dtypeStr":"f" },{ "name":"x_abinit_stress_tensor_zy", "description":"zy component of the stress tensor", "superNames":["x_abinit_section_stress_tensor"], "dtypeStr":"f" },{ "name":"x_abinit_stress_tensor_zz", "description":"zz component of the stress tensor", "superNames":["x_abinit_section_stress_tensor"], "dtypeStr":"f" },{ "name":"x_abinit_total_cpu_time", "description":"Total CPU time", "superNames":["section_run"], "dtypeStr":"f" },{ "name":"x_abinit_total_wallclock_time", "description":"Total wallclock time", "superNames":["section_run"], "dtypeStr":"f" },{ "name":"x_abinit_vardtset", "description":"Variable dataset number", "superNames":["x_abinit_section_var"], "dtypeStr":"i", "repeats":true },{ "name":"x_abinit_varname", "description":"Variable name", "superNames":["x_abinit_section_var"], "dtypeStr":"C", "repeats":true },{ "name":"x_abinit_vartruncation", "description":"Variable truncation length", "superNames":["x_abinit_section_var"], "dtypeStr":"C" },{ "name":"x_abinit_varvalue", "description":"Variable value", "superNames":["x_abinit_section_var"], "dtypeStr":"C", "repeats":true },{ "name":"x_abinit_vprim_1", "description":"Primitive axis 1", "superNames":["x_abinit_section_dataset_header"], "dtypeStr":"C" },{ "name":"x_abinit_vprim_2", "description":"Primitive axis 2", "superNames":["x_abinit_section_dataset_header"], "dtypeStr":"C" },{ "name":"x_abinit_vprim_3", "description":"Primitive axis 3", "superNames":["x_abinit_section_dataset_header"], "dtypeStr":"C" },{ "name":"x_abinit_wtk", "description":"A k-point weight", "superNames":["section_eigenvalues"], "dtypeStr":"C", "repeats":true }] }