castep.nomadmetainfo.json

{
  "type": "nomad_meta_info_1_0",
  "description": "meta info used by the EP parser, all names are expected to start with castep_",
  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
  "metaInfos": [ {
      "description": "Forces on the atoms as minus gradient of energy_total, including forces' unitary-transformation (rigid body) filtering and including constraints, if present. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "x_castep_atom_forces",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_run"
      ]
    
    }, {
      "description": "Net charge of system",
      "dtypeStr": "f",
      "name": "x_castep_net_charge",
      "shape": [],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Number of bands",
      "dtypeStr": "i",
      "name": "x_castep_number_of_bands",
      "shape": [],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Number of electrons",
      "dtypeStr": "f",
      "name": "x_castep_number_of_electrons",
      "shape": [],
      "superNames": [
        "section_system"
      ]  
    }, {
      "description": "Storing atomic positions in fractional coordinates",
      "dtypeStr": "f",
      "name": "x_castep_atom_positions",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "cutoff at iteration 0 of geometry optimisation",
      "dtypeStr": "C",
      "name": "x_castep_basis_set_planewave_cutoff_iteration_0",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Temporary storing plane wave cutoff as string",
      "dtypeStr": "C",
      "name": "x_castep_basis_set_planewave_cutoff",
      "shape": [],
      "superNames": [
        "section_basis_set_cell_dependent"
      ]
    }, {
      "description": "size of standard grid (eV)",
      "dtypeStr": "f",
      "name": "x_castep_size_std_grid",
      "shape": [],
      "superNames": [
        "section_basis_set_cell_dependent"
      ]
    }, {
      "description": "sise of fine grid (1/A)",
      "dtypeStr": "f",
      "name": "x_castep_size_fine_grid",
      "shape": [],
      "superNames": [
        "section_basis_set_cell_dependent"
      ]
    }, {
      "description": "castep_calculation_time",
      "dtypeStr": "f",
      "name": "x_castep_calculation_time",
      "shape": [],
      "superNames": [
        "x_castep_section_time"
      ]
    }, {
      "description": "Simulation cell angle alpha",
      "dtypeStr": "f",
      "name": "x_castep_cell_angle_alpha_optim",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions_optim"
      ]
    }, {
      "description": "Simulation cell angle alpha",
      "dtypeStr": "f",
      "name": "x_castep_cell_angle_alpha",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions"
      ]
    }, {
      "description": "Simulation cell angle beta",
      "dtypeStr": "f",
      "name": "x_castep_cell_angle_beta_optim",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions_optim"
      ]
    }, {
      "description": "Simulation cell angle beta",
      "dtypeStr": "f",
      "name": "x_castep_cell_angle_beta",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions"
      ]
    }, {
      "description": "Simulation cell angle gamma",
      "dtypeStr": "f",
      "name": "x_castep_cell_angle_gamma_optim",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions_optim"
      ]
    }, {
      "description": "Simulation cell angle gamma",
      "dtypeStr": "f",
      "name": "x_castep_cell_angle_gamma",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions"
      ]
    }, {
      "description": "a unit cell edge length",
      "dtypeStr": "f",
      "name": "x_castep_cell_length_a_optim",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions_optim"
      ]
    }, {
      "description": "a unit cell edge length",
      "dtypeStr": "f",
      "name": "x_castep_cell_length_a",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions"
      ]
    }, {
      "description": "b unit cell edge length",
      "dtypeStr": "f",
      "name": "x_castep_cell_length_b_optim",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions_optim"
      ]
    }, {
      "description": "b unit cell edge length",
      "dtypeStr": "f",
      "name": "x_castep_cell_length_b",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions"
      ]
    }, {
      "description": "c unit cell edge length",
      "dtypeStr": "f",
      "name": "x_castep_cell_length_c_optim",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions_optim"
      ]
    }, {
      "description": "c unit cell edge length",
      "dtypeStr": "f",
      "name": "x_castep_cell_length_c",
      "shape": [],
      "superNames": [
        "x_castep_section_atom_positions"
      ]
    }, {
      "description": "Temporay storage for cell vectors",
      "dtypeStr": "C",
      "name": "x_castep_cell_vector_optim",
      "shape": [],
      "superNames": [
        "x_castep_section_cell_optim"
      ]
    }, {
      "description": "Temporay storage for cell vectors",
      "dtypeStr": "C",
      "name": "x_castep_cell_vector",
      "shape": [],
      "superNames": [
        "x_castep_section_cell"
      ]
    }, {
      "description": "CASTEP_cell_volume",
      "dtypeStr": "f",
      "name": "x_castep_cell_volume",
      "shape": [],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Compiler name",
      "dtypeStr": "C",
      "name": "x_castep_compiler",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Fundamental constant data source",
      "dtypeStr": "C",
      "name": "x_castep_constants_reference",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "CASTEP_Enthalpy",
      "dtypeStr": "C",
      "name": "x_castep_enthalpy",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
      }, {
       "description": "md_forces",
      "dtypeStr": "f",
      "name": "x_castep_improved_energy_total",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]       
     }, {
      "description": "CASTEP_store_t_md_frame",
      "dtypeStr": "f",
      "name": "x_castep_frame_time",
      "shape": [],
      "superNames": [
       "x_castep_section_SCF_iteration_frame"
      ]
    }, {
      "description": "CASTEP_store_t_md_frame",
      "dtypeStr": "f",
      "name": "x_castep_frame_time_0",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "fft library name",
      "dtypeStr": "C",
      "name": "x_castep_fft_library",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "castep_finalisation_time",
      "dtypeStr": "f",
      "name": "x_castep_finalisation_time",
      "shape": [],
      "superNames": [
        "x_castep_section_time"
      ]
    }, {
      "description": "XC functional+weight in CASTEP convention",
      "dtypeStr": "C",
      "name": "x_castep_functional_and_weight",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "XC functional in CASTEP convention",
      "dtypeStr": "C",
      "name": "x_castep_functional_name",
      "shape": [],
      "superNames": [
        "x_castep_section_functionals"
      ]
    }, {
      "description": "XC functional definition in CASTEP convention",
      "dtypeStr": "C",
      "name": "x_castep_functional_type",
      "shape": [],
      "superNames": [
        "x_castep_section_functional_definition"
      ]
    }, {
      "description": "XC functional weight in CASTEP convention",
      "dtypeStr": "C",
      "name": "x_castep_functional_weight",
      "shape": [],
      "superNames": [
        "x_castep_section_functional_definition"
      ]
    }, {
      "description": "CASTEP_geom_converged",
      "dtypeStr": "C",
      "name": "x_castep_geom_converged",
      "shape": [],
      "superNames": [
        "section_run"
      ]  
    
    }, {
      "description": "Index for number of iterations in geometry optimisation",
      "dtypeStr": "f",
      "name": "x_castep_geom_iteration_index",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Determines optimisation method used",
      "dtypeStr": "C",
      "name": "x_castep_geometry_optim_method",
      "shape": [],
      "superNames": [
        "x_castep_section_geom_optimisation_method"
      ]
     }, {
      "description": "tolerance for stress components in geometry optimisation (GPa)",
      "dtypeStr": "f",
      "name": "x_castep_geometry_stress_com_tolerance",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ]  
    }, {
      "description": "x_castep_Initialisation_time",
      "dtypeStr": "f",
      "name": "x_castep_initialisation_time",
      "shape": [],
      "superNames": [
        "x_castep_section_time"
      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
      "name": "x_castep_k_path",
      "shape": [],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Maths library name",
      "dtypeStr": "C",
      "name": "x_castep_maths_library",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Temporary storing atomic positions",
      "dtypeStr": "C",
      "name": "x_castep_optimised_atom_labels",
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Storing atomic optimised positions in fractional coordinates",
      "dtypeStr": "f",
      "name": "x_castep_optimised_atom_positions",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "cell vector velocities",
      "dtypeStr": "f",
      "name": "x_castep_velocities_cell_vector",
      "shape": [
        3,
        3
      ],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Compilation date (string)",
      "dtypeStr": "C",
      "name": "x_castep_program_compilation_date",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Compilation time (string)",
      "dtypeStr": "C",
      "name": "x_castep_program_compilation_time",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Run execution date (string)",
      "dtypeStr": "C",
      "name": "x_castep_program_execution_date",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Run execution start time (string)",
      "dtypeStr": "C",
      "name": "x_castep_program_execution_time",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Energy Threshold store ",
      "dtypeStr": "f",
      "name": "x_castep_energy_threshold_store",
      "shape": [],
      "superNames": [
        "x_castep_section_scf_parameters"
      ]
    }, {
      "description": "Number of maximum iterations steps store",
      "dtypeStr": "f",
      "name": "x_castep_max_iter_store",
      "shape": [],
      "superNames": [
        "x_castep_section_scf_parameters"
      ]  
    }, {
      "description": "Smearing kind",
      "dtypeStr": "C",
      "name": "x_castep_smearing_kind",
      "shape": [],
      "superNames": [
        "x_castep_section_scf_parameters"
      ]  
    }, {
      "description": "Smearing width",
      "dtypeStr": "f",
      "name": "x_castep_smearing_width",
      "shape": [],
      "superNames": [
        "x_castep_section_scf_parameters"
      ]  
    }, {
      "description": "Relativity treatment in CASTEP convention",
      "dtypeStr": "C",
      "name": "x_castep_relativity_treatment_scf",
      "shape": [],
      "superNames": [
        "x_castep_section_relativity_treatment"
      ]
    }, {
       "description": "Phonon calculation method",
      "dtypeStr": "C",
      "name": "x_castep_phonon_method",
      "shape": [],
      "superNames": [
        "x_castep_section_phonons"
      ]
    }, {
       "description": "Phonon DFPT solver method",
      "dtypeStr": "C",
      "name": "x_castep_DFPT_solver_method",
      "shape": [],
      "superNames": [
        "x_castep_section_phonons"
      ]   
    
    }, {
       "description": "Phonon calculation tolerance (eV/A**2)",
      "dtypeStr": "f",
      "name": "x_castep_phonon_tolerance",
      "shape": [],
      "superNames": [
        "x_castep_section_phonons"
      ]  
    }, {
       "description": "Phonon calculation cycles",
      "dtypeStr": "f",
      "name": "x_castep_phonon_cycles",
      "shape": [],
      "superNames": [
        "x_castep_section_phonons"
      ]  
    }, {
       "description": "Phonon band convergence tolerance window",
      "dtypeStr": "f",
      "name": "x_castep_band_tolerance",
      "shape": [],
      "superNames": [
        "x_castep_section_phonons"
      ]  
    }, {
       "description": "Vibration Frequenices (cm-1)",
      "dtypeStr": "f",
      "name": "x_castep_vibrationl_frequencies",
      "shape": ["len(self.nr_iter)"],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]
    }, {
       "description": "Vibration Frequenices (cm-1)",
      "dtypeStr": "C",
      "name": "x_castep_vibrationl_frequencies_store",
      "shape": [],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]
    }, {
       "description": "Irreducible representation in the Point Group",
      "dtypeStr": "C",
      "name": "x_castep_ir_store",
      "shape": [],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]
    }, {
       "description": "Irreducible representation in the Point Group",
      "dtypeStr": "C",
      "name": "x_castep_ir",
      "shape": ["len(self.nr_iter)"],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]
    }, {
       "description": "Raman activity (A**4/amu)",
      "dtypeStr": "f",
      "name": "x_castep_raman_activity",
      "shape": ["len(self.nr_iter)"],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]
    }, {
       "description": "Raman activity (A**4/amu)",
      "dtypeStr": "C",
      "name": "x_castep_raman_active",
      "shape": [],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]
    }, {
       "description": "Number of iterations in phonons",
      "dtypeStr": "i",
      "name": "x_castep_n_iterations_phonons",
      "shape": [],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]
    }, {
       "description": "Raman activity (A**4/amu)",
      "dtypeStr": "C",
      "name": "x_castep_raman_activity_store",
      "shape": [],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]
    }, {
       "description": "IR intensities (D/A)**2/amu",
      "dtypeStr": "f",
      "name": "x_castep_ir_intensity",
      "shape": ["len(self.nr_iter)"],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]        
     }, {
       "description": "IR intensities (D/A)**2/amu",
      "dtypeStr": "C",
      "name": "x_castep_ir_intensity_store",
      "shape": [],
      "superNames": [
        "x_castep_section_vibrational_frequencies"
      ]      
     }, {
       "description": "Point group of the crystal (Schoenflies notation)",
      "dtypeStr": "C",
      "name": "x_castep_crystal_point_group",
      "shape": [],
      "superNames": [
        "section_run"
      ]   
     }, {
       "description": "Point space of the crystal",
      "dtypeStr": "C",
      "name": "x_castep_space_group",
      "shape": [],
      "superNames": [
        "section_run"
      ]   
    }, {
       "description": "Mulliken_atom_index",
      "dtypeStr": "C",
      "name": "x_castep_mulliken_atom_index",
      "shape": [],
      "superNames": [
        "x_castep_section_population_analysis"
      ]   
    }, {
       "description": "Mulliken_atom kind",
      "dtypeStr": "C",
      "name": "x_castep_mulliken_atom",
      "shape": [],
      "superNames": [
        "x_castep_section_population_analysis"
      ]   
    }, {
       "description": "Mulliken_contributions",
      "dtypeStr": "C",
      "name": "x_castep_orbital_contributions",
      "shape": [],
      "superNames": [
        "x_castep_section_population_analysis"
      ]     
    }, {
       "description": "Mulliken_contribution_orbital s",
      "dtypeStr": "f",
      "name": "x_castep_orbital_s",
      "shape": ["number_of_atoms"],
      "superNames": [
        "x_castep_section_population_analysis"
      ]     
    }, {
       "description": "Mulliken_contribution_orbital p",
      "dtypeStr": "f",
      "name": "x_castep_orbital_p",
      "shape": ["number_of_atoms"],
      "superNames": [
        "x_castep_section_population_analysis"
      ]     
    
    }, {
       "description": "Mulliken_contribution_orbital d",
      "dtypeStr": "f",
      "name": "x_castep_orbital_d",
      "shape": ["number_of_atoms"],
      "superNames": [
        "x_castep_section_population_analysis"
      ]     
    }, {
       "description": "Mulliken_contribution_orbital f",
      "dtypeStr": "f",
      "name": "x_castep_orbital_f",
      "shape": ["number_of_atoms"],
      "superNames": [
        "x_castep_section_population_analysis"
      ]     
    }, {
       "description": "Mulliken_total_contribution",
      "dtypeStr": "f",
      "name": "x_castep_total_orbital",
      "shape": ["number_of_atoms"],
      "superNames": [
        "x_castep_section_population_analysis"
      ]     
    }, {
       "description": "Mulliken_charges",
      "dtypeStr": "C",
      "name": "x_castep_mulliken_charge_store",
      "shape": [],
      "superNames": [
        "x_castep_section_population_analysis"
      ]       
     }, {
       "description": "Mulliken_charges",
      "dtypeStr": "f",
      "name": "x_castep_mulliken_charge",
      "shape": ["number_of_atoms"],
      "superNames": [
        "x_castep_section_population_analysis"
      ]         
    }, {
       "description": "md_energy_components",
      "dtypeStr": "C",
      "name": "x_castep_md_energies",
      "shape": [],
      "superNames": [
        "x_castep_section_md"
      ]         
    }, {
       "description": "ts_energy_components_ts_store",
      "dtypeStr": "f",
      "name": "x_castep_ts_energy",
      "shape": [],
      "superNames": [
        "x_castep_section_ts_store"
      ]    
    }, {
       "description": "ts_energy_components_ts",
      "dtypeStr": "f",
      "name": "x_castep_ts_energy_final_store",
      "shape": [],
      "superNames": [
        "x_castep_section_ts_final_store"
      ]    
    }, {
       "description": "ts_energy_components_pro",
      "dtypeStr": "f",
      "name": "x_castep_ts_energy_product_store",
      "shape": [],
      "superNames": [
        "x_castep_section_ts_product_store"
      ]      
    }, {
       "description": "ts_energy_components_total",
      "dtypeStr": "f",
      "name": "x_castep_ts_energy_total",
      "shape": [],
      "superNames": [
        "x_castep_section_ts"
      ]     
    }, {
       "description": "ts_energy_final",
      "dtypeStr": "f",
      "name": "x_castep_ts_energy_final",
      "shape": [],
      "superNames": [
        "x_castep_section_ts_final"
      ]    
    }, {
       "description": "ts_energy_prod",
      "dtypeStr": "f",
      "name": "x_castep_ts_energy_product",
      "shape": [],
      "superNames": [
        "x_castep_section_ts_product"
      ]    
    }, {
       "description": "ts_forces_final",
      "dtypeStr": "C",
      "name": "x_castep_ts_forces_final_store",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_castep_section_ts_final_store"
      ]    
     }, {
       "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"
      ]    
    }, {
       "description": "ts_energy_forces_pro",
      "dtypeStr": "f",
      "name": "x_castep_ts_forces_product",
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "x_castep_section_ts_product"
      ]    
    }, {
       "description": "ts_energy_positions_final",
      "dtypeStr": "C",
      "name": "x_castep_ts_positions_final_store",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_castep_section_ts_final_store"
      ]  
    }, {
       "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"
      ]  
    }, {
      "description": "ts_energy_positions_pro",
      "dtypeStr": "f",
      "name": "x_castep_ts_positions_product",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "x_castep_section_ts_product"
      ]  
    }, {
       "description": "md_temp(K)",
      "dtypeStr": "f",</