public.nomadmetainfo.json 107 KB
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{
  "type": "nomad_meta_info_1_0",
  "description": "common meta info, not specific to any code",
  "metaInfos": [ {
      "description": "Information that *in theory* should have no influence on the results.",
      "kindStr": "type_abstract_document_content",
      "name": "accessory_info",
      "superNames": []
    }, {
      "description": "Forces on the atoms as minus gradient of energy_free, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, so that in its derivatives also these changes are accounted for (yielding a truly conserved energy quantity). These forces may contain unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic) that are normally filtered separately (see atom_forces_free). Also forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are considered separately (see atom_forces_free).",
      "dtypeStr": "f",
      "name": "atom_forces_free_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces on the atoms as minus gradient of energy_free, 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. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, so that in its derivatives also these changes are accounted for (yielding a truly conserved energy quantity). 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_free_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_free_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "atom_forces_free",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces on the atoms as minus gradient of energy_total, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. These forces may contain unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic) that are normally filtered separately (see atom_forces). Also forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are considered separately (see atom_forces).",
      "dtypeStr": "f",
      "name": "atom_forces_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces on the atoms as minus gradient of energy_total_T0, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. These forces may contain unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic) that are normally filtered separately (see atom_forces_T0). Also forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are considered separately (see atom_forces_T0).",
      "dtypeStr": "f",
      "name": "atom_forces_T0_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Forces on the atoms as minus gradient of energy_total_T0, 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_free_T0_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_free_T0_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "atom_forces_T0",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the atom position).",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "atom_forces_type",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "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": "atom_forces",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Labels of the atoms. These strings identify the atom kind and conventionally start with the symbol of the atomic species plus possible a number. They can be used for particles that do not correspond to atoms (e.g., ghost atoms in some atom centered codes). This metadata defines a configuration and is required.",
      "dtypeStr": "C",
      "name": "atom_label",
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "configuration_core"
      ]
    }, {
      "description": "Positions of the atoms. This metadata defines a configuration and is required.",
      "dtypeStr": "f",
      "name": "atom_position",
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "configuration_core"
      ],
      "units": "m"
    }, {
      "description": "Energy values of the atom-projected density of (electronic-energy) states (DOS).",
      "dtypeStr": "f",
      "name": "atom_projected_dos_energies",
      "shape": [
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ],
      "units": "J"
    }, {
      "description": "Tuples of $l$ and $m$ values for which atom_projected_dos_values_lm are given. The integer numbers for $m$ have a different meaning depending on atom_projected_dos_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "i",
      "name": "atom_projected_dos_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        2
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "String describing what the integer numbers of $m$ in atom_projected_dos_lm mean as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "C",
      "name": "atom_projected_dos_m_kind",
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Values (number of states for a given energy, given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states, divided into contributions from each $l,m$ channel.",
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        "max_spin_channel",
        "number_of_atoms",
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Values (number of states for a given energy, given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states (DOS), summed up over all $l$ channels.",
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_total",
      "shape": [
        "max_spin_channel",
        "number_of_atoms",
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
      "description": "Velocities of the nuclei.",
      "dtypeStr": "f",
      "name": "atom_velocities",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_system_description"
      ],
      "units": "m/s"
    }, {
      "description": "String describing the method used to obtain the multipoles as described in the [atomic\\_multipole\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/atomic-multipole-kind).",
      "dtypeStr": "C",
      "name": "atomic_multipole_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "Tuples of $l$ and $m$ values for which the atomic multipoles are given. The integer numbers for m have a different meaning depending on atomic_multipole_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "i",
      "name": "atomic_multipole_lm",
      "shape": [
        "number_of_lm_atomic_multipoles",
        2
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "String describing what the integer numbers of $m$ in atomic_multipole_lm mean as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
      "dtypeStr": "C",
      "name": "atomic_multipole_m_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "Value of the dipole (or monopole/charge for $l$ = 0) for each atom, calculated as described in atomic_multipole_kind.",
      "dtypeStr": "f",
      "name": "atomic_multipole_value",
      "shape": [
        "number_of_lm_atomic_multipoles",
        "number_of_atoms"
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
      "description": "Energies of the $k$ bands (electronic band structure).",
      "dtypeStr": "f",
      "name": "band_energies",
      "shape": [
        "number_of_k_point_segments",
        "max_spin_channel",
        "n_k_points",
        "n_eigen_values"
      ],
      "superNames": [
        "section_k_band"
      ],
      "units": "J"
    }, {
      "description": "Fractional coordinates of the $k$ points (i.e. in the basis of the reciprocal lattice vectors) actually building the band.",
      "dtypeStr": "f",
      "name": "band_k_points",
      "shape": [
        "number_of_k_point_segments",
        "n_k_points_per_segment",
        3
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Occupation of the $k$-point along the band.",
      "dtypeStr": "f",
      "name": "band_occupation",
      "shape": [
        "number_of_k_point_segments",
        "max_spin_channel",
        "n_k_points",
        "n_eigen_values"
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Start and end labels of the points in the one-dimensional pathway sampled in the $k$-space.",
      "dtypeStr": "C",
      "name": "band_segm_labels",
      "shape": [
        "number_of_k_point_segments",
        2
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Fractional coordinates of the start and end point (i.e. in the basis of the reciprocal lattice vectors) of the segments sampled in the $k$-space.",
      "dtypeStr": "f",
      "name": "band_segm_start_end",
      "shape": [
        "number_of_k_point_segments",
        2,
        3
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
      "description": "Azimuthal quantum number ($l$) value (of the angular part given by the spherical harmonic $Y_{lm}$) of the basis function.",
      "dtypeStr": "i",
      "name": "basis_set_atom_centered_ls",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered"
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Radial function of the different basis function kinds, the 5 values are $r$, $f(r)$, $f'(r)$, $f(r)*r$, $\\frac{d}{dr}(f(r)*r)$ and are given by default on an equispaced grid from 0 to 4 nm.",
      "dtypeStr": "f",
      "name": "basis_set_atom_centered_radial_functions",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered",
        401,
        5
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Code dependent but explicative base name of the basis function, not unique. Details are explained in the [basis\\_set\\_atom\\_centered\\_short\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-short-name), this name should not contain the atom kind (to simplify the use of a single name for multiple elements).",
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_short_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Code dependent explicative and unique name of the basis function, it uses basis_set_atom_centered_short_name and if not equal to the default basis set implied by that name appends the first 10 characters of the base64 url encoding of the SHA-512 of the diffs stored as normalized json, details are explained in the [basis\\_set\\_atom\\_centered\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-unique-name), this name should not contain the atom kind (to simplify the use of a single name for multiple elements).",
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_unique_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Atomic number (number of protons) of the atom for which this basis set is thought (0 means unspecified, or a pseudo atom).",
      "dtypeStr": "i",
      "name": "basis_set_atom_number",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "A cell_associated basis set type. This string should appear as defined in the [basis\\_set\\_cell\\_associated\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-associated-kind).",
      "dtypeStr": "C",
      "name": "basis_set_cell_associated_kind",
      "repeat": false,
      "shape": [],
      "superNames": [
        "section_basis_set_cell_associated"
      ]
    }, {
      "description": "A descriptive name identifying the basis set. This string should appear as defined in the [basis\\_set\\_cell\\_associated\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-associated-name).",
      "dtypeStr": "C",
      "name": "basis_set_cell_associated_name",
      "repeat": false,
      "shape": [],
      "superNames": [
        "section_basis_set_cell_associated"
      ]
    }, {
      "description": "Description of the building blocs of a basis set.",
      "kindStr": "type_abstract_document_content",
      "name": "basis_set_description",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "String describing the kind of basis set (its use, for example wavefunction). The values are described in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
      "dtypeStr": "C",
      "name": "basis_set_kind",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "String identifying the basis set in an unique way. The values are described in the [basis\\_set\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-name).",
      "dtypeStr": "C",
      "name": "basis_set_name",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
      "description": "Spherical cutoff  in reciprocal space for a planewave basis set. It is the energy of the highest planewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) kept into the basis. Note that normally the basis set is used for the wavefunctions, and the density would have 4 times the cutoff, but this actually depends on the use of the basis set by the method.",
      "dtypeStr": "f",
      "name": "basis_set_plan_wave_cutoff",
      "shape": [],
      "superNames": [
        "section_basis_set_cell_associated"
      ],
      "units": "J"
    }, {
      "description": "String identifying in an unique way the basis set used for the final wavefunctions calculated with XC_method. It should refer (and be the same) to some basis_set_name which is described in the [basis\\_set\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-name).",
      "dtypeStr": "C",
      "name": "basis_set",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "derived": true,
      "description": "String that represents the method used to calculate the energy_current. If the method is perturbative, this string does not describe the starting point method which should be referenced through section_method_to_method_refs. For scf ab initio calculation, for example, this is composed of XC_method and basis_set and a unique sha, see [calculation\\_method\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.",
      "dtypeStr": "C",
      "name": "calculation_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Kind of method in calculation_method_current: absolute or perturbative.",
      "dtypeStr": "C",
      "name": "calculation_method_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "derived": true,
      "description": "String that uniquely represents the method used to calculate energy_total; this consists of calculation_method_current plus '@' and calculation_method of the method_to_method_ref with method_to_method_kind = starting\\_point for perturbative methods.",
      "dtypeStr": "C",
      "name": "calculation_method",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "URL used to reference externally stored calculation as defined in the [calculation\\_to\\_calculation\\_external\\_url wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-to-calculation-external-url).",
      "dtypeStr": "C",
      "name": "calculation_to_calculation_external_url",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
      "description": "String defining the kind of relationship that there is between this and the referenced calculation. Valid values are described in the [calculation\\_to\\_calculation\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-to-calculation-kind).",
      "dtypeStr": "C",
      "name": "calculation_to_calculation_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
      "description": "Reference to another calculation. If both this and calculation_to_calculation_external_url are given, this is assumed to be a local copy of the URL. The kind of relationship is specified by calculation_to_calculation_kind.",
      "dtypeStr": "r",
      "name": "calculation_to_calculation_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
      "description": "Properties actually defining the current configuration.",
      "kindStr": "type_abstract_document_content",
      "name": "configuration_core",
      "repeats": false,
      "superNames": [
        "section_system_description"
      ]
    }, {
      "description": "Which of the lattice vectors use periodic boundary conditions.",
      "dtypeStr": "b",
      "name": "configuration_periodic_dimensions",
      "repeats": true,
      "shape": [
        3
      ],
      "superNames": [
        "configuration_core"
      ]
    }, {
      "description": "A quantity that is preserved during the time propagation (for example, kinetic+potential energy during NVE).",
      "kindStr": "type_abstract_document_content",
      "name": "conserved_quantity",
      "repeats": false,
      "shape": [],
      "superNames": []
    }, {
      "description": "Energies of the Density of (electronic-energy) states (DOS). This is the total DOS, see atom_projected_dos_energies.",
      "dtypeStr": "f",
      "name": "dos_energies",
      "shape": [
        "n_dos_values"
      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
    }, {
      "description": "Values (number of states for a given energy, given in dos_energies) of Density of (electronic-energy) states (DOS).",
      "dtypeStr": "f",
      "name": "dos_values",
      "shape": [
        "max_spin_channel",
        "n_dos_values"
      ],
      "superNames": [
        "section_dos"
      ]
    }, {
      "description": "Values of the (electronic-energy) eigenvalues.",
      "dtypeStr": "f",
      "name": "eigenvalues_eigenvalues",
      "shape": [
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "A short string describing the kind of eigenvalues, as defined in the [eigenvalues\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/eigenvalues-kind).",
      "dtypeStr": "C",
      "name": "eigenvalues_kind",
      "shape": [],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "$k$ points on which the eigenvalues tabulated in eigenvalues_eigenvalues were evaluated.",
      "dtypeStr": "f",
      "name": "eigenvalues_kpoints",
      "shape": [
        "number_of_eigenvalues_kpoints",
        3
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Occupation of the eigenstates.",
      "dtypeStr": "f",
      "name": "eigenvalues_occupation",
      "shape": [
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Electronic kinetic energy as defined in XC_method during the scf iterations.",
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Electronic kinetic energy as defined in XC_method.",
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
      "dtypeStr": "f",
      "name": "energy_C_mGGA",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
    }, {
      "description": "Correlation (C) energy using XC_functional.",
      "dtypeStr": "f",
      "name": "energy_C",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
    }, {
      "description": "At each scf iteration, change of total energy with respect to the previous scf iteration.",
      "dtypeStr": "f",
      "name": "energy_change_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial",
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Type of the shifted total energy, created to be comparable among different codes, numerical settings, etc. Details can be found on the [energy\\_comparable wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-comparable).",
      "dtypeStr": "C",
      "name": "energy_comparable_kind",
      "shape": [],
      "superNames": [
        "section_energy_comparable"
      ]
    }, {
      "description": "Value of the shifted total energy, created to be comparable among different codes, numerical settings, etc. Details can be found on the [energy\\_comparable wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-comparable).",
      "dtypeStr": "f",
      "name": "energy_comparable_value",
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_energy_comparable"
      ],
      "units": "J"
    }, {
      "description": "A value of an energy component per atom.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_component_per_atom",
      "shape": [],
      "superNames": [
        "energy_value"
      ]
    }, {
      "description": "A value of an energy component, expected to be an extensive property. ",
      "kindStr": "type_abstract_document_content",
      "name": "energy_component",
      "shape": [],
      "superNames": [
        "energy_value"
      ]
    }, {
      "description": "Entropy correction, to have a potential energy that compensates the changes in occupation, so that forces at finite T do not need to keep the change of occupation in account. Values during the scf iteration. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_entropy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Entropy correction, to have a potential energy that compensates the changes in occupation, so that forces at finite T do not need to keep the change of occupation in account. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_entropy",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistend density-density electrostatic energy during the scf iterations. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_hartree_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistend density-density electrostatic energy. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_hartree",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Energy calculated with calculation_method_current. energy_current is equal to energy_total for non-perturbative methods. For perturbative methods, energy_current is equal to the correction: energy_total minus energy_total of the calculation_to_calculation_ref with calculation_to_calculation_kind = starting\\_point. See also [energy\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-current).",
      "dtypeStr": "f",
      "name": "energy_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Total electrostatic energy (nuclei + electrons) during the scf itrations.",
      "dtypeStr": "f",
      "name": "energy_electrostatic_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.",
      "dtypeStr": "f",
      "name": "energy_electrostatic",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Free energy (whose minimum gives a density with smeared occupation) calculated with XC_method per atom during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_free_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Free energy (whose minimum gives a density with smeared occupation) calculated with XC_method per atom.",
      "dtypeStr": "f",
      "name": "energy_free_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Free energy (electronic + ions) (whose minimum gives the smeared occupation density) calculated with the method described in XC_method during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_free_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method.",
      "dtypeStr": "f",
      "name": "energy_free",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Error in the hartree (electrostatic) potential energy during the scf iterations. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_error_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial",
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Error in the hartree (electrostatic) potential. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_error",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial",
        "section_single_configuration_calculation",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Scaled (depending on the mix paramenter of the functional) exact exchange energy. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X_scaled",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Converged exact exchange energy (not scaled). Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
    }, {
      "description": "Energy of the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.",
      "dtypeStr": "f",
      "name": "energy_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Total energy using XC_method per atom, extapolated to $T=0$, based on a free electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "A value of a total potential energy per atom. Different total energies methods might have different energy zeros, and so they might not be directly comparable.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential_per_atom",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
      "description": "A value of a total potential energy. Different total energies methods might have different energy zeros, and so they might not be directly comparable.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
      "description": "Total electronic energy calculated with XC_method during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_total_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total energy using XC_method per atom extapolated to $T=0$, based on a free electron gas argument, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_total_T0_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Total energy using XC_method per atom extapolated to $T=0$, based on a free electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_total_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Total energy (or equivalently free energy) calculated with XC_method extrapolated to $T=0$, based on a free electron gas argument, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_total_T0_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total energy (or equivalently free energy), nuclei + electrons, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_total_T0",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Total energy (nuclei + electrons) calculated with the method described in calculation_method.",
      "dtypeStr": "f",
      "name": "energy_total",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some correlation (C) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_C",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some kind of converged van der Waals energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_van_der_Waals",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Some exchange-correlation (XC) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_XC",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some exchange (X) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_X",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some energy value.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_value",
      "shape": [],
      "superNames": []
    }, {
      "description": "Method used to compute van der Waals energy stored in energy_van_der_Waals_value. This is used when more than one van der Waals methods are applied in the same single configuration calculation. The main van der Waals method (the one concurring to energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics, is given in energy_van_der_Waals and defined in settings_van_der_Waals.",
      "dtypeStr": "C",
      "name": "energy_van_der_Waals_kind",
      "repeats": false,
      "shape": [],
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