From 67d2990d41236714eecd46cc4c4b424096fb83b8 Mon Sep 17 00:00:00 2001 From: Fawzi Mohamed Date: Tue, 19 Jun 2018 13:30:55 +0200 Subject: [PATCH] public.nomadmetainfo 2: reformat, fix values --- .../public.nomadmetainfo.json | 2980 ++++++++++------- 1 file changed, 1837 insertions(+), 1143 deletions(-) diff --git a/meta_info/nomad_meta_info2/public.nomadmetainfo.json b/meta_info/nomad_meta_info2/public.nomadmetainfo.json index 8f82a99..4e91851 100644 --- a/meta_info/nomad_meta_info2/public.nomadmetainfo.json +++ b/meta_info/nomad_meta_info2/public.nomadmetainfo.json @@ -1,168 +1,32 @@ { + "metadict_name":"public", "metadict_description":"Public meta info, not specific to any code", "metadict_version":"0.1", "metadict_require":[], "meta_info_entry":[{ - "meta_type":"type-value", - "meta_name":"sc_matrix", - "meta_description":[ - "Specifies the matrix that transforms the unit-cell into the super-cell in which ", - "the actual calculation is performed."], - "meta_parent_section":"section_system", - "meta_data_type":"int", - "meta_dimension":[{ - "meta_dimension_fixed":3 - },{ - "meta_dimension_fixed":3 - }] - },{ - "meta_type":"type-value", - "meta_name":"xc_functional", - "meta_description":[ - "This value describes a DFT exchange-correlation (XC) functional used for ", - "evaluating the energy value stored in energy_XC_functional and related ", - "quantities (e.g., forces).\n", - "\n", - "It is a unique short name obtained by combining the data stored in ", - "section_XC_functionals, more specifically by combining different ", - "XC_functional_name as described in the [XC_functional wiki ", - "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-fu", - "nctional)."], - "meta_parent_section":"section_method", - "meta_abstract_types":[ - "settings_XC_functional", - "settings_physical_parameter", - "derived_quantity"], - "meta_data_type":"string" - },{ - "meta_type":"type-value", - "meta_name":"xc_functional_name", - "meta_description":[ - "Provides the name of one of the exchange and/or correlation (XC) functionals ", - "combined in XC_functional.\n", - "\n", - "The valid unique names that can be used are listed in the [XC_functional wiki ", - "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-fu", - "nctional).\n", - "\n", - "*NOTE*: This value should refer to a correlation, an exchange or an ", - "exchange-correlation functional only."], - "meta_parent_section":"section_XC_functionals", - "meta_abstract_types":[ - "settings_XC_functional", - "settings_physical_parameter"], - "meta_data_type":"string" - },{ - "meta_type":"type-value", - "meta_name":"xc_functional_parameters", - "meta_description":[ - "Contains an associative list of non-default values of the parameters for the ", - "functional declared in XC_functional_name of the section_XC_functionals section.", - "\n", - "\n", - "For example, if a calculations using a hybrid XC functional (e.g., HSE06) ", - "specifies a user-given value of the mixing parameter between exact and GGA ", - "exchange, then this non-default value is stored in this metadata.\n", - "\n", - "The labels and units of these values are defined in the paragraph dedicated to ", - "the specified functional declared in XC_functional_name of the [XC_functional ", - "wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/", - "XC-functional).\n", - "\n", - "If this metadata is not given, the default parameter values for the ", - "XC_functional_name are assumed."], - "meta_parent_section":"section_XC_functionals", - "meta_abstract_types":[ - "settings_XC_functional", - "settings_physical_parameter"], - "meta_data_type":"json" - },{ - "meta_type":"type-value", - "meta_name":"xc_functional_weight", - "meta_description":[ - "Provides the value of the weight for the exchange, correlation, or ", - "exchange-correlation functional declared in XC_functional_name (see ", - "section_XC_functionals).\n", - "\n", - "This weight is used in the linear combination of the different XC functional ", - "names (XC_functional_name) in different section_XC_functionals sections to form ", - "the XC_functional used for evaluating energy_XC_functional and related ", - "quantities.\n", - "\n", - "If not specified then the default is set to ", - "1."], - "meta_parent_section":"section_XC_functionals", - "meta_abstract_types":[ - "settings_XC_functional", - "settings_physical_parameter"], - "meta_data_type":"float" - },{ - "meta_type":"type-value", - "meta_name":"xc_method", - "meta_description":[ - "Describes the exchange correlation (XC) method used for evaluating the XC energy ", - "(energy_XC). Differently from XC_functional, perturbative treatments are also ", - "accounted for, where the string contains the reference to both the perturbative ", - "(e.g., MP2) and the starting point (e.g, Hartree-Fock) XC method defined in the ", - "section section_method.\n", - "\n", - "The value consists of XC_method_current concatenated with the `@` character and ", - "the XC method (XC_method) defined in section_method that is referred to by ", - "method_to_method_ref where method_to_method_kind = ", - "\"starting_point_method\"."], - "meta_parent_section":"section_method", - "meta_abstract_types":[ - "settings_XC", - "derived_quantity"], - "meta_data_type":"string" - },{ - "meta_type":"type-value", - "meta_name":"xc_method_current", - "meta_description":[ - "Identifies the exchange correlation (XC) method used for energy_XC and related ", - "quantities in a standardized short form as a string.\n", - "\n", - "It is built by joining the values in the following order using the underscore", - " `_` character: electronic_structure_method, XC_functional, ", - "self_interaction_correction_method, van_der_Waals_method and relativity_method.\n", - "\n", - "If any of the methods listed in the string contain non-standard settings, then ", - "the first 10 characters of the Base64 URL encoding of SHA 512 checksum of a ", - "normalized JSON with all non-redundant non-derived settings_XC are appended to ", - "the the string preceded by an underscore.\n", - "\n", - "With empty strings, the underscore `_` character is skipped.\n", - "\n", - "If the method defined in the section_method section is perturbative, the ", - "XC_method_current contains only the perturbative method, not the starting point ", - "(e.g. the DFT XC functional used as a starting point for a RPA perturbative ", - "calculation). In this case, the string that contains both the perturbative and ", - "starting point method is stored in XC_method."], - "meta_parent_section":"section_method", - "meta_abstract_types":[ - "settings_XC", - "derived_quantity"], - "meta_data_type":"string" - },{ - "meta_type":"type-abstract", "meta_name":"accessory_info", + "meta_type":"type-abstract", "meta_description":[ "Information that *in theory* should not affect the results of the calculations ", "(e.g., timing)."] },{ - "meta_type":"type-section", "meta_name":"archive_context", + "meta_type":"type-section", "meta_description":"Contains information relating to an archive.", - "meta_context_identifier":[] + "meta_repeats":true, + "meta_context_identifier":[], + "contains":[ + "calculation_context", + "section_stats"] },{ - "meta_type":"type-value", "meta_name":"archive_gid", + "meta_type":"type-value", "meta_description":"unique identifier of an archive.", "meta_parent_section":"archive_context", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"atom_atom_number", + "meta_type":"type-value", "meta_description":"Atomic number Z of the atom.", "meta_parent_section":"section_system", "meta_data_type":"int", @@ -170,8 +34,8 @@ "meta_dimension_symbolic":"number_of_sites" }] },{ - "meta_type":"type-value", "meta_name":"atom_concentrations", + "meta_type":"type-value", "meta_description":[ "concentration of the atom species in a variable composition, by default it ", "should be considered an array of ones. Summing these should give the ", @@ -182,8 +46,8 @@ "meta_dimension_symbolic":"number_of_atoms" }] },{ - "meta_type":"type-value", "meta_name":"atom_forces", + "meta_type":"type-value", "meta_description":[ "Forces acting on the atoms, calculated as minus gradient of energy_total, ", "**including** constraints, if present. The derivatives with respect to ", @@ -205,18 +69,20 @@ "meta_repeats":true, "meta_units":"N" },{ + "meta_name":"atom_forces_free", "meta_type":"type-value", - "meta_name":"atom_forces_t0", "meta_description":[ - "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, ", + "Forces acting on the atoms, calculated as minus gradient of energy_free, ", "**including** constraints, if present. The derivatives with respect to ", - "displacements of the nuclei are evaluated in Cartesian coordinates. In ", - "addition, these forces are obtained by filtering out the unitary ", - "transformations (center-of-mass translations and rigid rotations for ", - "non-periodic systems, see atom_forces_free_T0_raw for the unfiltered ", - "counterpart). Forces due to constraints such as fixed atoms, distances, angles, ", - "dihedrals, etc. are also included (see atom_forces_free_T0_raw for the ", - "unfiltered counterpart)."], + "displacements of the nuclei are evaluated in Cartesian coordinates. The ", + "(electronic) energy_free contains the information on the change in (fractional) ", + "occupation of the electronic eigenstates, which are accounted for in the ", + "derivatives, yielding a truly energy-conserved quantity. In addition, these ", + "forces are obtained by filtering out the unitary transformations ", + "(center-of-mass translations and rigid rotations for non-periodic systems, see ", + "atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints ", + "such as fixed atoms, distances, angles, dihedrals, etc. are included (see ", + "atom_forces_free_raw for the unfiltered counterpart)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "atom_forces_type"], @@ -229,17 +95,20 @@ "meta_repeats":true, "meta_units":"N" },{ + "meta_name":"atom_forces_free_raw", "meta_type":"type-value", - "meta_name":"atom_forces_t0_raw", "meta_description":[ - "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, ", - "**without** constraints. The derivatives with respect to displacements of the ", - "nuclei are evaluated in Cartesian coordinates. These forces may contain unitary ", - "transformations (center-of-mass translations and rigid rotations for ", - "non-periodic systems) that are normally filtered separately (see atom_forces_T0 ", - "for the filtered counterpart). Forces due to constraints such as fixed atoms, ", - "distances, angles, dihedrals, etc. are also considered separately (see ", - "atom_forces_T0 for the filtered counterpart)."], + "Forces acting on the atoms, calculated as minus gradient of energy_free, ", + "**without** constraints. The derivatives with respect to displacements of ", + "nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free ", + "contains the change in (fractional) occupation of the electronic eigenstates, ", + "which are accounted for in the derivatives, yielding a truly energy-conserved ", + "quantity. These forces may contain unitary transformations (center-of-mass ", + "translations and rigid rotations for non-periodic systems) that are normally ", + "filtered separately (see atom_forces_free for the filtered counterpart). Forces ", + "due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are ", + "also considered separately (see atom_forces_free for the filtered ", + "counterpart)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "atom_forces_type"], @@ -252,20 +121,17 @@ "meta_repeats":true, "meta_units":"N" },{ + "meta_name":"atom_forces_raw", "meta_type":"type-value", - "meta_name":"atom_forces_free", "meta_description":[ - "Forces acting on the atoms, calculated as minus gradient of energy_free, ", - "**including** constraints, if present. The derivatives with respect to ", - "displacements of the nuclei are evaluated in Cartesian coordinates. The ", - "(electronic) energy_free contains the information on the change in (fractional) ", - "occupation of the electronic eigenstates, which are accounted for in the ", - "derivatives, yielding a truly energy-conserved quantity. In addition, these ", - "forces are obtained by filtering out the unitary transformations ", - "(center-of-mass translations and rigid rotations for non-periodic systems, see ", - "atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints ", - "such as fixed atoms, distances, angles, dihedrals, etc. are included (see ", - "atom_forces_free_raw for the unfiltered counterpart)."], + "Forces acting on the atoms, calculated as minus gradient of energy_total, ", + "**without** constraints. The derivatives with respect to displacements of the ", + "nuclei are evaluated in Cartesian coordinates. These forces may contain unitary ", + "transformations (center-of-mass translations and rigid rotations for ", + "non-periodic systems) that are normally filtered separately (see atom_forces ", + "for the filtered counterpart). Forces due to constraints such as fixed atoms, ", + "distances, angles, dihedrals, etc. are also considered separately (see ", + "atom_forces for the filtered counterpart)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "atom_forces_type"], @@ -278,20 +144,18 @@ "meta_repeats":true, "meta_units":"N" },{ + "meta_name":"atom_forces_t0", "meta_type":"type-value", - "meta_name":"atom_forces_free_raw", "meta_description":[ - "Forces acting on the atoms, calculated as minus gradient of energy_free, ", - "**without** constraints. The derivatives with respect to displacements of ", - "nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free ", - "contains the change in (fractional) occupation of the electronic eigenstates, ", - "which are accounted for in the derivatives, yielding a truly energy-conserved ", - "quantity. These forces may contain unitary transformations (center-of-mass ", - "translations and rigid rotations for non-periodic systems) that are normally ", - "filtered separately (see atom_forces_free for the filtered counterpart). Forces ", - "due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are ", - "also considered separately (see atom_forces_free for the filtered ", - "counterpart)."], + "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, ", + "**including** constraints, if present. The derivatives with respect to ", + "displacements of the nuclei are evaluated in Cartesian coordinates. In ", + "addition, these forces are obtained by filtering out the unitary ", + "transformations (center-of-mass translations and rigid rotations for ", + "non-periodic systems, see atom_forces_free_T0_raw for the unfiltered ", + "counterpart). Forces due to constraints such as fixed atoms, distances, angles, ", + "dihedrals, etc. are also included (see atom_forces_free_T0_raw for the ", + "unfiltered counterpart)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "atom_forces_type"], @@ -304,17 +168,17 @@ "meta_repeats":true, "meta_units":"N" },{ + "meta_name":"atom_forces_t0_raw", "meta_type":"type-value", - "meta_name":"atom_forces_raw", "meta_description":[ - "Forces acting on the atoms, calculated as minus gradient of energy_total, ", + "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, ", "**without** constraints. The derivatives with respect to displacements of the ", "nuclei are evaluated in Cartesian coordinates. These forces may contain unitary ", "transformations (center-of-mass translations and rigid rotations for ", - "non-periodic systems) that are normally filtered separately (see atom_forces ", + "non-periodic systems) that are normally filtered separately (see atom_forces_T0 ", "for the filtered counterpart). Forces due to constraints such as fixed atoms, ", "distances, angles, dihedrals, etc. are also considered separately (see ", - "atom_forces for the filtered counterpart)."], + "atom_forces_T0 for the filtered counterpart)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "atom_forces_type"], @@ -327,15 +191,15 @@ "meta_repeats":true, "meta_units":"N" },{ - "meta_type":"type-abstract", "meta_name":"atom_forces_type", + "meta_type":"type-abstract", "meta_description":[ "The types of forces acting on the atoms (i.e., minus derivatives of the ", "specific type of energy with respect to the atom ", "position)."] },{ - "meta_type":"type-value", "meta_name":"atom_labels", + "meta_type":"type-value", "meta_description":[ "Labels of the atoms. These strings identify the atom kind and conventionally ", "start with the symbol of the atomic species, possibly followed by the atomic ", @@ -354,8 +218,8 @@ "meta_dimension_symbolic":"number_of_atoms" }] },{ - "meta_type":"type-value", "meta_name":"atom_positions", + "meta_type":"type-value", "meta_description":[ "Positions of all the atoms, in Cartesian coordinates. This metadata defines a ", "configuration and is therefore required. For alloys where concentrations of ", @@ -372,8 +236,8 @@ }], "meta_units":"m" },{ - "meta_type":"type-value", "meta_name":"atom_positions_primitive", + "meta_type":"type-value", "meta_description":[ "Atom positions in the primitive cell in reduced ", "units."], @@ -387,8 +251,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"atom_positions_std", + "meta_type":"type-value", "meta_description":"Standardized atom positions in reduced units.", "meta_parent_section":"section_std_system", "meta_abstract_types":[ @@ -400,8 +264,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"atom_projected_dos_energies", + "meta_type":"type-value", "meta_description":[ "Array containing the set of discrete energy values for the atom-projected ", "density (electronic-energy) of states (DOS)."], @@ -412,8 +276,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"atom_projected_dos_lm", + "meta_type":"type-value", "meta_description":[ "Tuples of $l$ and $m$ values for which atom_projected_dos_values_lm are given. ", "For the quantum number $l$ the conventional meaning of azimuthal quantum number ", @@ -431,8 +295,8 @@ "meta_dimension_fixed":2 }] },{ - "meta_type":"type-value", "meta_name":"atom_projected_dos_m_kind", + "meta_type":"type-value", "meta_description":[ "String describing what the integer numbers of $m$ in atom_projected_dos_lm ", "mean. The allowed values are listed in the [m_kind wiki ", @@ -441,8 +305,8 @@ "meta_parent_section":"section_atom_projected_dos", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"atom_projected_dos_values_lm", + "meta_type":"type-value", "meta_description":[ "Values correspond to the number of states for a given energy (the set of ", "discrete energy values is given in atom_projected_dos_energies) divided into ", @@ -462,8 +326,8 @@ "meta_dimension_symbolic":"number_of_atom_projected_dos_values" }] },{ - "meta_type":"type-value", "meta_name":"atom_projected_dos_values_total", + "meta_type":"type-value", "meta_description":[ "Values correspond to the number of states for a given energy (the set of ", "discrete energy values is given in atom_projected_dos_energies) divided into ", @@ -481,8 +345,8 @@ "meta_dimension_symbolic":"number_of_atom_projected_dos_values" }] },{ - "meta_type":"type-value", "meta_name":"atom_species", + "meta_type":"type-value", "meta_description":[ "Species of the atom (normally the atomic number Z, 0 or negative for ", "unidentifed species or particles that are not ", @@ -493,8 +357,8 @@ "meta_data_type":"int", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"atom_velocities", + "meta_type":"type-value", "meta_description":[ "Velocities of the nuclei, defined as the change in Cartesian coordinates of the ", "nuclei with respect to time."], @@ -508,8 +372,8 @@ "meta_repeats":true, "meta_units":"m/s" },{ - "meta_type":"type-value", "meta_name":"atomic_multipole_kind", + "meta_type":"type-value", "meta_description":[ "String describing the method used to obtain the electrostatic multipoles ", "(including the electric charge, dipole, etc.) for each atom. Such multipoles ", @@ -520,8 +384,8 @@ "meta_parent_section":"section_atomic_multipoles", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"atomic_multipole_lm", + "meta_type":"type-value", "meta_description":[ "Tuples of $l$ and $m$ values for which the atomic multipoles (including the ", "electric charge, dipole, etc.) are given. The method used to obtain the ", @@ -537,8 +401,8 @@ "meta_dimension_fixed":2 }] },{ - "meta_type":"type-value", "meta_name":"atomic_multipole_m_kind", + "meta_type":"type-value", "meta_description":[ "String describing the definition for each integer number $m$ in ", "atomic_multipole_lm. Allowed values are listed in the [m_kind wiki ", @@ -547,8 +411,8 @@ "meta_parent_section":"section_atomic_multipoles", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"atomic_multipole_values", + "meta_type":"type-value", "meta_description":[ "Value of the multipoles (including the monopole/charge for $l$ = 0, the dipole ", "for $l$ = 1, etc.) for each atom, calculated as described in ", @@ -561,8 +425,8 @@ "meta_dimension_symbolic":"number_of_atoms" }] },{ - "meta_type":"type-value", "meta_name":"atomic_numbers_primitive", + "meta_type":"type-value", "meta_description":"Atomic numbers in the primitive cell.", "meta_parent_section":"section_primitive_system", "meta_abstract_types":[ @@ -572,8 +436,8 @@ "meta_dimension_symbolic":"number_of_atoms_primitive" }] },{ - "meta_type":"type-value", "meta_name":"atomic_numbers_std", + "meta_type":"type-value", "meta_description":[ "Atomic numbers of the atoms in the standardized ", "cell."], @@ -585,8 +449,8 @@ "meta_dimension_symbolic":"number_of_atoms_std" }] },{ - "meta_type":"type-value", "meta_name":"band_energies", + "meta_type":"type-value", "meta_description":[ "$k$-dependent or $q$-dependent energies of the electronic or vibrational band ", "segment (electronic/vibrational band structure). This is a third-order tensor, ", @@ -606,8 +470,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"band_energies_normalized", + "meta_type":"type-value", "meta_description":[ "$k$-dependent energies of the electronic band segment (electronic band ", "structure) with respect to the top of the valence band. This is a third-order ", @@ -627,8 +491,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"band_k_points", + "meta_type":"type-value", "meta_description":[ "Fractional coordinates of the $k$ or $q$ points (in the basis of the ", "reciprocal-lattice vectors) for which the electronic energy are ", @@ -641,8 +505,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"band_k_points_normalized", + "meta_type":"type-value", "meta_description":[ "Fractional coordinates of the $k$ points (in the basis of the ", "reciprocal-lattice vectors) for which the normalized electronic energies are ", @@ -657,8 +521,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"band_occupations", + "meta_type":"type-value", "meta_description":[ "Occupation of the $k$-points along the electronic band. The size of the ", "dimensions of this third-order tensor are the same as for the tensor in ", @@ -673,8 +537,8 @@ "meta_dimension_symbolic":"number_of_band_segment_eigenvalues" }] },{ - "meta_type":"type-value", "meta_name":"band_occupations_normalized", + "meta_type":"type-value", "meta_description":[ "Occupation of the $k$-points along the normalized electronic band. The size of ", "the dimensions of this third-order tensor are the same as for the tensor in ", @@ -691,8 +555,8 @@ "meta_dimension_symbolic":"number_of_normalized_band_segment_eigenvalues" }] },{ - "meta_type":"type-value", "meta_name":"band_segm_labels", + "meta_type":"type-value", "meta_description":[ "Start and end labels of the points in the segment (one-dimensional pathways) ", "sampled in the $k$-space or $q$-space, using the conventional symbols, e.g., ", @@ -705,8 +569,8 @@ "meta_dimension_fixed":2 }] },{ - "meta_type":"type-value", "meta_name":"band_segm_labels_normalized", + "meta_type":"type-value", "meta_description":[ "Start and end labels of the points in the segment (one-dimensional pathways) ", "sampled in the $k$-space, using the conventional symbols, e.g., Gamma, K, L. ", @@ -720,8 +584,8 @@ "meta_dimension_fixed":2 }] },{ - "meta_type":"type-value", "meta_name":"band_segm_start_end", + "meta_type":"type-value", "meta_description":[ "Fractional coordinates of the start and end point (in the basis of the ", "reciprocal lattice vectors) of the segment sampled in the $k$ space. The ", @@ -735,8 +599,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"band_segm_start_end_normalized", + "meta_type":"type-value", "meta_description":[ "Fractional coordinates of the start and end point (in the basis of the ", "reciprocal lattice vectors) of the segment sampled in the $k$ space. The ", @@ -752,16 +616,16 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"band_structure_kind", + "meta_type":"type-value", "meta_description":[ "String to specify the kind of band structure (either electronic or ", "vibrational)."], "meta_parent_section":"section_k_band", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"basis_set", + "meta_type":"type-value", "meta_description":[ "Unique string identifying the basis set used for the final wavefunctions ", "calculated with XC_method. It might identify a class of basis sets, often ", @@ -773,8 +637,8 @@ "settings_potential_energy_surface"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"basis_set_atom_centered_ls", + "meta_type":"type-value", "meta_description":[ "Azimuthal quantum number ($l$) values (of the angular part given by the ", "spherical harmonic $Y_{lm}$) of the atom-centered basis function defined in the ", @@ -787,8 +651,8 @@ "meta_dimension_symbolic":"number_of_kinds_in_basis_set_atom_centered" }] },{ - "meta_type":"type-value", "meta_name":"basis_set_atom_centered_radial_functions", + "meta_type":"type-value", "meta_description":[ "Values of the radial function of the different basis function kinds. The values ", "are numerically tabulated on a default 0.01-nm equally spaced grid from 0 to 4 ", @@ -806,8 +670,8 @@ "meta_dimension_fixed":5 }] },{ - "meta_type":"type-value", "meta_name":"basis_set_atom_centered_short_name", + "meta_type":"type-value", "meta_description":[ "Code-specific, but explicative, base name for the basis set (not unique). ", "Details are explained in the [basis_set_atom_centered_short_name wiki ", @@ -820,8 +684,8 @@ "basis_set_description"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"basis_set_atom_centered_unique_name", + "meta_type":"type-value", "meta_description":[ "Code-specific, but explicative, base name for the basis set (not unique). This ", "string starts with basis_set_atom_centered_short_name. If the basis set defined ", @@ -844,8 +708,8 @@ "basis_set_description"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"basis_set_atom_number", + "meta_type":"type-value", "meta_description":[ "Atomic number (i.e., number of protons) of the atom for which this basis set is ", "constructed (0 means unspecified or a pseudo ", @@ -855,8 +719,8 @@ "basis_set_description"], "meta_data_type":"int" },{ - "meta_type":"type-value", "meta_name":"basis_set_cell_dependent_kind", + "meta_type":"type-value", "meta_description":[ "A string defining the type of the cell-dependent basis set (i.e., non atom ", "centered such as plane-waves). Allowed values are listed in the ", @@ -865,10 +729,11 @@ "meta_parent_section":"section_basis_set_cell_dependent", "meta_abstract_types":[ "basis_set_description"], - "meta_data_type":"string" + "meta_data_type":"string", + "repeat":false },{ - "meta_type":"type-value", "meta_name":"basis_set_cell_dependent_name", + "meta_type":"type-value", "meta_description":[ "A label identifying the cell-dependent basis set (i.e., non atom centered such ", "as plane-waves). Allowed values are listed in the ", @@ -877,16 +742,17 @@ "meta_parent_section":"section_basis_set_cell_dependent", "meta_abstract_types":[ "basis_set_description"], - "meta_data_type":"string" + "meta_data_type":"string", + "repeat":false },{ - "meta_type":"type-abstract", "meta_name":"basis_set_description", + "meta_type":"type-abstract", "meta_description":[ "One of the parts building the basis set of the system (e.g., some atom-centered ", "basis set, plane-waves or both)."] },{ - "meta_type":"type-value", "meta_name":"basis_set_kind", + "meta_type":"type-value", "meta_description":[ "String describing the use of the basis set, i.e, if it used for expanding a ", "wave-function or an electron density. Allowed values are listed in the ", @@ -895,8 +761,8 @@ "meta_parent_section":"section_basis_set", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"basis_set_name", + "meta_type":"type-value", "meta_description":[ "String identifying the basis set in an unique way. The rules for building this ", "string are specified in the [basis_set_name wiki ", @@ -905,8 +771,8 @@ "meta_parent_section":"section_basis_set", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"basis_set_planewave_cutoff", + "meta_type":"type-value", "meta_description":[ "Spherical cutoff in reciprocal space for a plane-wave basis set. It is the ", "energy of the highest plan-ewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) included in ", @@ -919,8 +785,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"bravais_lattice", + "meta_type":"type-value", "meta_description":[ "Identifier for the Bravais lattice in Pearson notation. The first lowercase ", "letter identifies the crystal family and can be one of the following: a ", @@ -933,13 +799,17 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-section", "meta_name":"calculation_context", + "meta_type":"type-section", "meta_description":"Contains information relating to a calculation.", - "meta_context_identifier":[] + "meta_repeats":true, + "meta_context_identifier":[], + "contains":[ + "section_run", + "section_stats"] },{ - "meta_type":"type-value", "meta_name":"calculation_file_uri", + "meta_type":"type-value", "meta_description":[ "Contains the nomad uri of a raw the data file connected to the current run. ", "There should be an value for the main_file_uri and all ancillary ", @@ -948,14 +818,14 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"calculation_gid", + "meta_type":"type-value", "meta_description":"unique identifier of a calculation.", "meta_parent_section":"calculation_context", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"calculation_method", + "meta_type":"type-value", "meta_description":[ "String that uniquely represents the method used to calculate energy_total, If ", "the present calculation_method_current is a perturbative method Y that uses ", @@ -970,8 +840,8 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"calculation_method_current", + "meta_type":"type-value", "meta_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 ", @@ -986,8 +856,8 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"calculation_method_kind", + "meta_type":"type-value", "meta_description":[ "Kind of method in calculation_method_current.\n", "\n", @@ -998,14 +868,14 @@ "meta_parent_section":"section_method", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"calculation_pid", + "meta_type":"type-value", "meta_description":"repository pid of this calculation", "meta_parent_section":"section_calculation_info", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"calculation_to_calculation_external_url", + "meta_type":"type-value", "meta_description":[ "URL used to reference an externally stored calculation. The kind of ", "relationship between the present and the referenced ", @@ -1015,8 +885,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"calculation_to_calculation_kind", + "meta_type":"type-value", "meta_description":[ "String defining the relationship between the referenced ", "section_single_configuration_calculation and the present ", @@ -1034,8 +904,8 @@ "meta_parent_section":"section_calculation_to_calculation_refs", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"calculation_to_calculation_ref", + "meta_type":"type-value", "meta_description":[ "Reference to another calculation. If both this and ", "calculation_to_calculation_external_url are given, then ", @@ -1049,8 +919,8 @@ "meta_referenced_sections":[ "section_single_configuration_calculation"] },{ - "meta_type":"type-value", "meta_name":"calculation_to_folder_external_url", + "meta_type":"type-value", "meta_description":[ "URL used to reference a folder containing external calculations. The kind of ", "relationship between the present and the referenced ", @@ -1060,8 +930,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"calculation_to_folder_kind", + "meta_type":"type-value", "meta_description":[ "String defining the relationship between the referenced ", "section_single_configuration_calculation and a folder containing ", @@ -1069,8 +939,8 @@ "meta_parent_section":"section_calculation_to_folder_refs", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"calculation_upload_date", + "meta_type":"type-value", "meta_description":[ "Upload date of the calculation, given as total number of milliseconds is the ", "elapsed since the unix epoch (1 January 1970)"], @@ -1078,8 +948,8 @@ "meta_data_type":"float64", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"calculation_uploader_name", + "meta_type":"type-value", "meta_description":[ "Name of the uploader of this calculation, given as lastamen, ", "firstname"], @@ -1087,8 +957,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"choice", + "meta_type":"type-value", "meta_description":[ "String that specifies the centering, origin and basis vector settings of the 3D ", "space group that defines the symmetry group of the simulated physical system ", @@ -1099,12 +969,12 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-abstract", "meta_name":"configuration_core", + "meta_type":"type-abstract", "meta_description":"Properties defining the current configuration." },{ - "meta_type":"type-value", "meta_name":"configuration_periodic_dimensions", + "meta_type":"type-value", "meta_description":[ "Array labeling which of the lattice vectors use periodic boundary conditions. ", "Note for the parser developers: This value is not expected to be given for each ", @@ -1121,8 +991,8 @@ }], "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"configuration_raw_gid", + "meta_type":"type-value", "meta_description":[ "checksum of the configuration_core, i.e. the geometry of the system. The values ", "are not normalized in any way so equivalent configurations might have different ", @@ -1130,14 +1000,14 @@ "meta_parent_section":"section_system", "meta_data_type":"string" },{ - "meta_type":"type-abstract", "meta_name":"conserved_quantity", + "meta_type":"type-abstract", "meta_description":[ "A quantity that is preserved during the time propagation (for example, ", "kinetic+potential energy during NVE)."] },{ - "meta_type":"type-value", "meta_name":"crystal_system", + "meta_type":"type-value", "meta_description":[ "Name of the crystal system. Can be one of the following: triclinic, monoclinic, ", "orthorhombic, tetragonal, trigonal, hexagonal or ", @@ -1147,8 +1017,8 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"dos_energies", + "meta_type":"type-value", "meta_description":[ "Array containing the set of discrete energy values for the density ", "(electronic-energy or vibrational energy) of states (DOS). This is the total ", @@ -1161,8 +1031,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"dos_energies_normalized", + "meta_type":"type-value", "meta_description":[ "Array containing the set of discrete energy values with respect to the top of ", "the valence band for the density (electronic-energy) of states (DOS). This is ", @@ -1178,16 +1048,16 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"dos_fermi_energy", + "meta_type":"type-value", "meta_description":[ "Stores the Fermi energy of the density of ", "states."], "meta_parent_section":"section_dos", "meta_data_type":"float" },{ - "meta_type":"type-value", "meta_name":"dos_integrated_values", + "meta_type":"type-value", "meta_description":[ "Integrated density of states (starting at $-\\infty$), pseudo potential ", "calculations should start with the number of core electrons if they cover only ", @@ -1200,16 +1070,16 @@ "meta_dimension_symbolic":"number_of_dos_values" }] },{ - "meta_type":"type-value", "meta_name":"dos_kind", + "meta_type":"type-value", "meta_description":[ "String to specify the kind of density of states (either electronic or ", "vibrational)."], "meta_parent_section":"section_dos", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"dos_lm", + "meta_type":"type-value", "meta_description":[ "Tuples of $l$ and $m$ values for which dos_values_lm are given. For the quantum ", "number $l$ the conventional meaning of azimuthal quantum number is always ", @@ -1227,8 +1097,8 @@ "meta_dimension_fixed":2 }] },{ - "meta_type":"type-value", "meta_name":"dos_m_kind", + "meta_type":"type-value", "meta_description":[ "String describing what the integer numbers of $m$ in dos_lm mean. The allowed ", "values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/", @@ -1236,8 +1106,8 @@ "meta_parent_section":"section_dos", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"dos_values", + "meta_type":"type-value", "meta_description":[ "Values (number of states for a given energy, the set of discrete energy values ", "is given in dos_energies) of density (electronic-energy or vibrational-energy) ", @@ -1252,8 +1122,8 @@ "meta_dimension_symbolic":"number_of_dos_values" }] },{ - "meta_type":"type-value", "meta_name":"dos_values_lm", + "meta_type":"type-value", "meta_description":[ "Array containing the density (electronic-energy) of states values projected on ", "the various spherical harmonics (integrated on all atoms), see ", @@ -1271,8 +1141,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"dos_values_per_atoms", + "meta_type":"type-value", "meta_description":[ "Values (number of states for a given energy divided by the numer of atoms, the ", "set of discrete energy values is given in dos_energies) of density ", @@ -1286,8 +1156,8 @@ "meta_dimension_symbolic":"number_of_dos_values" }] },{ - "meta_type":"type-value", "meta_name":"dos_values_per_unit_volume", + "meta_type":"type-value", "meta_description":[ "Values (number of states for a given energy divided by volume, the set of ", "discrete energy values is given in dos_energies) of density (electronic-energy ", @@ -1300,17 +1170,27 @@ "meta_dimension_symbolic":"number_of_dos_values" }] },{ - "meta_type":"type-value", "meta_name":"eigenvalues_kind", + "meta_type":"type-value", "meta_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-in", "fo/wikis/metainfo/eigenvalues-kind)."], "meta_parent_section":"section_eigenvalues", - "meta_data_type":"string" + "meta_data_type":"string", + "meta_enum":[{ + "meta_enum_value":"normal", + "meta_enum_description":"all eigenvalues of the Kohn Sham / Fock operator" + },{ + "meta_enum_value":"partial", + "meta_enum_description":[ + "partial eigenvalue spectrum, usually around the HOMO-LOMO. In this case, ", + "number_of_eigenvalues only refers to the number of stored eigenvalues, not the ", + "full spectrum."] + }] },{ - "meta_type":"type-value", "meta_name":"eigenvalues_kpoints", + "meta_type":"type-value", "meta_description":[ "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) ", "used for the evaluation of the eigenvalues tabulated in ", @@ -1323,8 +1203,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"eigenvalues_kpoints_multiplicity", + "meta_type":"type-value", "meta_description":[ "Multiplicity of the $k$ point (i.e., how many distinct points per cell this ", "expands to after applying all symmetries). This defaults to 1. If expansion is ", @@ -1336,8 +1216,8 @@ "meta_dimension_symbolic":"number_of_eigenvalues_kpoints" }] },{ - "meta_type":"type-value", "meta_name":"eigenvalues_kpoints_weights", + "meta_type":"type-value", "meta_description":[ "Weights of the $k$ points (in the basis of the reciprocal lattice vectors) used ", "for the evaluation of the eigenvalues tabulated in eigenvalues_values, should ", @@ -1348,8 +1228,8 @@ "meta_dimension_symbolic":"number_of_eigenvalues_kpoints" }] },{ - "meta_type":"type-value", "meta_name":"eigenvalues_occupation", + "meta_type":"type-value", "meta_description":[ "Occupation of the eigenstates. The corresponding eigenvalues (energy) are given ", "in eigenvalues_values. The coordinates in the reciprocal space are defined in ", @@ -1364,8 +1244,8 @@ "meta_dimension_symbolic":"number_of_eigenvalues" }] },{ - "meta_type":"type-value", "meta_name":"eigenvalues_values", + "meta_type":"type-value", "meta_description":[ "Values of the (electronic-energy) eigenvalues. The coordinates of the ", "corresponding eigenstates in the reciprocal space are defined in ", @@ -1382,8 +1262,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"electronic_kinetic_energy", + "meta_type":"type-value", "meta_description":[ "Self-consistent electronic kinetic energy as defined in ", "XC_method."], @@ -1393,8 +1273,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"electronic_kinetic_energy_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Electronic kinetic energy as defined in XC_method during the self-consistent ", "field (SCF) iterations."], @@ -1405,8 +1285,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"electronic_structure_method", + "meta_type":"type-value", "meta_description":[ "Non-unique string identifying the used electronic structure method. It is not ", "unique in the sense that two calculations with the same ", @@ -1419,16 +1299,16 @@ "settings_XC"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"embedded_system", + "meta_type":"type-value", "meta_description":"Is the system embedded into a host geometry?.", "meta_parent_section":"section_system", "meta_abstract_types":[ "configuration_core"], "meta_data_type":"boolean" },{ - "meta_type":"type-value", "meta_name":"energy_c", + "meta_type":"type-value", "meta_description":[ "Correlation (C) energy calculated with the method described in ", "XC_functional."], @@ -1438,74 +1318,81 @@ "meta_data_type":"float", "meta_units":"J" },{ + "meta_name":"energy_change_scf_iteration", "meta_type":"type-value", - "meta_name":"energy_t0_per_atom", "meta_description":[ - "Value of the total energy per atom, calculated with the method described in ", - "XC_method and extrapolated to $T=0$, based on a free-electron gas ", - "argument."], - "meta_parent_section":"section_single_configuration_calculation", + "Stores the change of total energy with respect to the previous self-consistent ", + "field (SCF) iteration."], + "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ - "energy_total_potential_per_atom"], + "energy_value", + "error_estimate_contribution", + "scf_info"], "meta_data_type":"float", "meta_units":"J" },{ + "meta_name":"energy_code_independent_kind", "meta_type":"type-value", - "meta_name":"energy_x", "meta_description":[ - "Value fo the exchange (X) energy calculated with the method described in ", - "XC_method."], - "meta_parent_section":"section_single_configuration_calculation", - "meta_abstract_types":[ - "energy_type_X"], - "meta_data_type":"float", - "meta_units":"J" + "Type of the code-independent total energy (obtained by subtracting a reference ", + "energy calculated with the same code), created to be comparable among different ", + "codes and numerical settings. Details can be found on the ", + "[energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-", + "meta-info/wikis/metainfo/energy-code-independent)."], + "meta_parent_section":"section_energy_code_independent", + "meta_data_type":"string" },{ + "meta_name":"energy_code_independent_value", "meta_type":"type-value", - "meta_name":"energy_xc", "meta_description":[ - "Value of the exchange-correlation (XC) energy calculated with the method ", - "described in XC_method."], - "meta_parent_section":"section_single_configuration_calculation", + "Value of the code-independent total energy (obtained by subtracting a reference ", + "energy calculated with the same code). This value is created to be comparable ", + "among different codes and numerical settings. Details can be found on the ", + "[energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-", + "meta-info/wikis/metainfo/energy-code-independent)."], + "meta_parent_section":"section_energy_code_independent", "meta_abstract_types":[ - "energy_type_XC"], + "energy_total_potential"], "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", - "meta_name":"energy_xc_functional", + "meta_name":"energy_component", + "meta_type":"type-abstract", "meta_description":[ - "Value of the exchange-correlation (XC) energy calculated with the functional ", - "stored in XC_functional."], - "meta_parent_section":"section_single_configuration_calculation", + "A value of an energy component, expected to be an extensive ", + "property."], "meta_abstract_types":[ - "energy_type_XC"], - "meta_data_type":"float", - "meta_units":"J" + "energy_value"] },{ + "meta_name":"energy_component_per_atom", + "meta_type":"type-abstract", + "meta_description":[ + "A value of an energy component per atom, concurring in defining the total ", + "energy per atom."], + "meta_abstract_types":[ + "energy_value"] + },{ + "meta_name":"energy_correction_entropy", "meta_type":"type-value", - "meta_name":"energy_xc_potential", "meta_description":[ - "Value of the exchange-correlation (XC) potential energy: the integral of the ", - "first order derivative of the functional stored in XC_functional (integral of ", - "v_xc*electron_density), i.e., the component of XC that is in the sum of the ", - "eigenvalues. Value associated with the configuration, should be the most ", - "converged value."], + "Entropy correction to the potential energy to compensate for the change in ", + "occupation so that forces at finite T do not need to keep the change of ", + "occupation in account. Defined consistently with ", + "XC_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_component"], "meta_data_type":"float", "meta_units":"J" },{ + "meta_name":"energy_correction_entropy_scf_iteration", "meta_type":"type-value", - "meta_name":"energy_xc_potential_scf_iteration", "meta_description":[ - "Value for exchange-correlation (XC) potential energy: the integral of the first ", - "order derivative of the functional stored in XC_functional (integral of ", - "v_xc*electron_density), i.e., the component of XC that is in the sum of the ", - "eigenvalues. Values are given for each self-consistent field (SCF) iteration ", - "(i.e., not the converged value, the latter being stored in ", - "energy_XC_potential)."], + "Entropy correction to the potential energy to compensate for the change in ", + "occupation so that forces at finite T do not need to keep the change of ", + "occupation in account. The array lists the values of the entropy correction for ", + "each self-consistent field (SCF) iteration. Defined consistently with ", + "XC_method."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ "energy_component", @@ -1513,103 +1400,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", - "meta_name":"energy_xc_scf_iteration", - "meta_description":[ - "Value for exchange-correlation (XC) energy obtained during each self-consistent ", - "field (SCF) iteration, using the method described in ", - "XC_method."], - "meta_parent_section":"section_scf_iteration", - "meta_abstract_types":[ - "energy_component", - "scf_info"], - "meta_data_type":"float", - "meta_units":"J" - },{ - "meta_type":"type-value", - "meta_name":"energy_change_scf_iteration", - "meta_description":[ - "Stores the change of total energy with respect to the previous self-consistent ", - "field (SCF) iteration."], - "meta_parent_section":"section_scf_iteration", - "meta_abstract_types":[ - "energy_value", - "error_estimate_contribution", - "scf_info"], - "meta_data_type":"float", - "meta_units":"J" - },{ - "meta_type":"type-value", - "meta_name":"energy_code_independent_kind", - "meta_description":[ - "Type of the code-independent total energy (obtained by subtracting a reference ", - "energy calculated with the same code), created to be comparable among different ", - "codes and numerical settings. Details can be found on the ", - "[energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-", - "meta-info/wikis/metainfo/energy-code-independent)."], - "meta_parent_section":"section_energy_code_independent", - "meta_data_type":"string" - },{ - "meta_type":"type-value", - "meta_name":"energy_code_independent_value", - "meta_description":[ - "Value of the code-independent total energy (obtained by subtracting a reference ", - "energy calculated with the same code). This value is created to be comparable ", - "among different codes and numerical settings. Details can be found on the ", - "[energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-", - "meta-info/wikis/metainfo/energy-code-independent)."], - "meta_parent_section":"section_energy_code_independent", - "meta_abstract_types":[ - "energy_total_potential"], - "meta_data_type":"float", - "meta_units":"J" - },{ - "meta_type":"type-abstract", - "meta_name":"energy_component", - "meta_description":[ - "A value of an energy component, expected to be an extensive ", - "property."], - "meta_abstract_types":[ - "energy_value"] - },{ - "meta_type":"type-abstract", - "meta_name":"energy_component_per_atom", - "meta_description":[ - "A value of an energy component per atom, concurring in defining the total ", - "energy per atom."], - "meta_abstract_types":[ - "energy_value"] - },{ - "meta_type":"type-value", - "meta_name":"energy_correction_entropy", - "meta_description":[ - "Entropy correction to the potential energy to compensate for the change in ", - "occupation so that forces at finite T do not need to keep the change of ", - "occupation in account. Defined consistently with ", - "XC_method."], - "meta_parent_section":"section_single_configuration_calculation", - "meta_abstract_types":[ - "energy_component"], - "meta_data_type":"float", - "meta_units":"J" - },{ - "meta_type":"type-value", - "meta_name":"energy_correction_entropy_scf_iteration", - "meta_description":[ - "Entropy correction to the potential energy to compensate for the change in ", - "occupation so that forces at finite T do not need to keep the change of ", - "occupation in account. The array lists the values of the entropy correction for ", - "each self-consistent field (SCF) iteration. Defined consistently with ", - "XC_method."], - "meta_parent_section":"section_scf_iteration", - "meta_abstract_types":[ - "energy_component", - "scf_info"], - "meta_data_type":"float", - "meta_units":"J" - },{ - "meta_type":"type-value", "meta_name":"energy_correction_hartree", + "meta_type":"type-value", "meta_description":[ "Correction to the density-density electrostatic energy in the sum of ", "eigenvalues (that uses the mixed density on one side), and the fully consistent ", @@ -1621,8 +1413,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_correction_hartree_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Correction to the density-density electrostatic energy in the sum of ", "eigenvalues (that uses the mixed density on one side), and the fully consistent ", @@ -1635,8 +1427,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_current", + "meta_type":"type-value", "meta_description":[ "Value of the energy calculated with calculation_method_current. energy_current ", "is equal to energy_total for non-perturbative methods. For perturbative ", @@ -1653,8 +1445,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_electrostatic", + "meta_type":"type-value", "meta_description":[ "Total electrostatic energy (nuclei + electrons), defined consistently with ", "calculation_method."], @@ -1664,8 +1456,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_electrostatic_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Total electrostatic energy (nuclei + electrons) during each self-consistent ", "field (SCF) iteration."], @@ -1676,8 +1468,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_free", + "meta_type":"type-value", "meta_description":[ "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation ", "density calculated with smearing_kind) calculated with the method described in ", @@ -1688,8 +1480,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_free_per_atom", + "meta_type":"type-value", "meta_description":[ "Free energy per atom (whose minimum gives the smeared occupation density ", "calculated with smearing_kind) calculated with ", @@ -1701,8 +1493,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_free_per_atom_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Free energy per atom (whose minimum gives the smeared occupation density ", "calculated with smearing_kind) calculated with XC_method during the ", @@ -1714,8 +1506,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_free_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Free energy (whose minimum gives the smeared occupation density calculated with ", "smearing_kind) calculated with the method described in XC_method during the ", @@ -1727,8 +1519,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_hartree_error", + "meta_type":"type-value", "meta_description":[ "Error in the Hartree (electrostatic) potential energy. Defined consistently ", "with XC_method."], @@ -1739,8 +1531,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_hartree_error_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Error in the Hartree (electrostatic) potential energy during each ", "self-consistent field (SCF) iteration. Defined consistently with ", @@ -1753,8 +1545,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_hartree_fock_x", + "meta_type":"type-value", "meta_description":[ "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with ", "XC_method."], @@ -1764,8 +1556,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_hartree_fock_x_scaled", + "meta_type":"type-value", "meta_description":[ "Scaled exact-exchange energy that depends on the mixing parameter of the ", "functional. For example in hybrid functionals, the exchange energy is given as ", @@ -1779,8 +1571,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_method_current", + "meta_type":"type-value", "meta_description":[ "Value of the energy calculated with the method calculation_method_current. ", "Depending on calculation_method_kind it might be a total energy or only a ", @@ -1791,8 +1583,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_sum_eigenvalues", + "meta_type":"type-value", "meta_description":[ "Sum of the eigenvalues of the Hamiltonian matrix defined by ", "XC_method."], @@ -1802,8 +1594,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_sum_eigenvalues_per_atom", + "meta_type":"type-value", "meta_description":[ "Value of the energy per atom, where the energy is defined as the sum of the ", "eigenvalues of the Hamiltonian matrix given by ", @@ -1815,8 +1607,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_sum_eigenvalues_per_atom_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Value of the energy per atom, where the energy is defined as the sum of the ", "eigenvalues of the Hamiltonian matrix given by XC_method, during each ", @@ -1829,8 +1621,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_sum_eigenvalues_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method, during ", "each self-consistent field (SCF) iteration."], @@ -1841,8 +1633,20 @@ "meta_data_type":"float", "meta_units":"J" },{ + "meta_name":"energy_t0_per_atom", "meta_type":"type-value", + "meta_description":[ + "Value of the total energy per atom, calculated with the method described in ", + "XC_method and extrapolated to $T=0$, based on a free-electron gas ", + "argument."], + "meta_parent_section":"section_single_configuration_calculation", + "meta_abstract_types":[ + "energy_total_potential_per_atom"], + "meta_data_type":"float", + "meta_units":"J" + },{ "meta_name":"energy_total", + "meta_type":"type-value", "meta_description":[ "Value of the total energy, calculated with the method described in XC_method ", "and extrapolated to $T=0$, based on a free-electron gas ", @@ -1853,8 +1657,43 @@ "meta_data_type":"float", "meta_units":"J" },{ + "meta_name":"energy_total_potential", + "meta_type":"type-abstract", + "meta_description":[ + "A value of the total potential energy. Note that a direct comparison may not be ", + "possible because of a difference in the methods for computing total energies ", + "and numerical implementations of various codes might leads to different energy ", + "zeros (see section_energy_code_independent for a code-independent definition of ", + "the energy)."], + "meta_abstract_types":[ + "energy_component"] + },{ + "meta_name":"energy_total_potential_per_atom", + "meta_type":"type-abstract", + "meta_description":[ + "A value of the total potential energy per atom. Note that a direct comparison ", + "may not be possible because of a difference in the methods for computing total ", + "energies and numerical implementations of various codes might leads to ", + "different energy zeros (see section_energy_code_independent for a ", + "code-independent definition of the energy)."], + "meta_abstract_types":[ + "energy_component"] + },{ + "meta_name":"energy_total_scf_iteration", "meta_type":"type-value", + "meta_description":[ + "Value of the total electronic energy calculated with the method described in ", + "XC_method during each self-consistent field (SCF) ", + "iteration."], + "meta_parent_section":"section_scf_iteration", + "meta_abstract_types":[ + "energy_total_potential", + "scf_info"], + "meta_data_type":"float", + "meta_units":"J" + },{ "meta_name":"energy_total_t0", + "meta_type":"type-value", "meta_description":[ "Value of the total energy (or equivalently free energy), calculated with the ", "method described in XC_method and extrapolated to $T=0$, based on a ", @@ -1865,8 +1704,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_total_t0_per_atom", + "meta_type":"type-value", "meta_description":[ "Value of the total energy, calculated with the method described in XC_method ", "per atom extrapolated to $T=0$, based on a free-electron gas ", @@ -1878,8 +1717,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_total_t0_per_atom_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Value of the total energy, calculated with the method described in XC_method ", "per atom extrapolated to $T=0$, based on a free-electron gas argument, during ", @@ -1891,8 +1730,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_total_t0_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Value of the total energy (or equivalently free energy), calculated with the ", "method described in XC_method and extrapolated to $T=0$, based on a ", @@ -1905,85 +1744,50 @@ "meta_data_type":"float", "meta_units":"J" },{ + "meta_name":"energy_type_c", "meta_type":"type-abstract", - "meta_name":"energy_total_potential", "meta_description":[ - "A value of the total potential energy. Note that a direct comparison may not be ", - "possible because of a difference in the methods for computing total energies ", - "and numerical implementations of various codes might leads to different energy ", - "zeros (see section_energy_code_independent for a code-independent definition of ", - "the energy)."], + "This metadata stores the correlation (C) ", + "energy."], "meta_abstract_types":[ "energy_component"] },{ + "meta_name":"energy_type_reference", "meta_type":"type-abstract", - "meta_name":"energy_total_potential_per_atom", - "meta_description":[ - "A value of the total potential energy per atom. Note that a direct comparison ", - "may not be possible because of a difference in the methods for computing total ", - "energies and numerical implementations of various codes might leads to ", - "different energy zeros (see section_energy_code_independent for a ", - "code-independent definition of the energy)."], - "meta_abstract_types":[ - "energy_component"] - },{ - "meta_type":"type-value", - "meta_name":"energy_total_scf_iteration", "meta_description":[ - "Value of the total electronic energy calculated with the method described in ", - "XC_method during each self-consistent field (SCF) ", - "iteration."], - "meta_parent_section":"section_scf_iteration", + "This metadata stores an energy used as reference ", + "point."], "meta_abstract_types":[ - "energy_total_potential", - "scf_info"], - "meta_data_type":"float", - "meta_units":"J" + "energy_value"] },{ + "meta_name":"energy_type_van_der_waals", "meta_type":"type-abstract", - "meta_name":"energy_type_c", "meta_description":[ - "This metadata stores the correlation (C) ", + "This metadata stores the converged van der Waals ", "energy."], "meta_abstract_types":[ "energy_component"] },{ - "meta_type":"type-abstract", "meta_name":"energy_type_x", + "meta_type":"type-abstract", "meta_description":"This metadata stores the exchange (X) energy.", "meta_abstract_types":[ "energy_component"] },{ - "meta_type":"type-abstract", "meta_name":"energy_type_xc", - "meta_description":[ - "This metadata stores the exchange-correlation (XC) ", - "energy."], - "meta_abstract_types":[ - "energy_component"] - },{ - "meta_type":"type-abstract", - "meta_name":"energy_type_reference", - "meta_description":[ - "This metadata stores an energy used as reference ", - "point."], - "meta_abstract_types":[ - "energy_value"] - },{ "meta_type":"type-abstract", - "meta_name":"energy_type_van_der_waals", "meta_description":[ - "This metadata stores the converged van der Waals ", + "This metadata stores the exchange-correlation (XC) ", "energy."], "meta_abstract_types":[ "energy_component"] },{ - "meta_type":"type-abstract", "meta_name":"energy_value", + "meta_type":"type-abstract", "meta_description":"This metadata stores an energy value." },{ - "meta_type":"type-value", "meta_name":"energy_van_der_waals", + "meta_type":"type-value", "meta_description":[ "Value for the converged van der Waals energy calculated using the method ", "described in van_der_Waals_method, and used in energy_current. This is the van ", @@ -1995,8 +1799,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"energy_van_der_waals_kind", + "meta_type":"type-value", "meta_description":[ "Method used to compute van der Waals energy stored in ", "energy_van_der_Waals_value. This metadata is used when more than one van der ", @@ -2008,8 +1812,8 @@ "meta_parent_section":"section_energy_van_der_Waals", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"energy_van_der_waals_value", + "meta_type":"type-value", "meta_description":[ "Value of van der Waals energy, calculated with the method defined in ", "energy_van_der_Waals_kind. This metadata is used when more than one van der ", @@ -2024,17 +1828,94 @@ "meta_data_type":"float", "meta_units":"J" },{ + "meta_name":"energy_x", "meta_type":"type-value", - "meta_name":"energy_zero_point", "meta_description":[ - "Value for the converged zero-point vibrations energy calculated using the ", - "method described in zero_point_method , and used in energy_current ", - "."], + "Value fo the exchange (X) energy calculated with the method described in ", + "XC_method."], "meta_parent_section":"section_single_configuration_calculation", - "meta_data_type":"float" + "meta_abstract_types":[ + "energy_type_X"], + "meta_data_type":"float", + "meta_units":"J" + },{ + "meta_name":"energy_xc", + "meta_type":"type-value", + "meta_description":[ + "Value of the exchange-correlation (XC) energy calculated with the method ", + "described in XC_method."], + "meta_parent_section":"section_single_configuration_calculation", + "meta_abstract_types":[ + "energy_type_XC"], + "meta_data_type":"float", + "meta_units":"J" + },{ + "meta_name":"energy_xc_functional", + "meta_type":"type-value", + "meta_description":[ + "Value of the exchange-correlation (XC) energy calculated with the functional ", + "stored in XC_functional."], + "meta_parent_section":"section_single_configuration_calculation", + "meta_abstract_types":[ + "energy_type_XC"], + "meta_data_type":"float", + "meta_units":"J" + },{ + "meta_name":"energy_xc_potential", + "meta_type":"type-value", + "meta_description":[ + "Value of the exchange-correlation (XC) potential energy: the integral of the ", + "first order derivative of the functional stored in XC_functional (integral of ", + "v_xc*electron_density), i.e., the component of XC that is in the sum of the ", + "eigenvalues. Value associated with the configuration, should be the most ", + "converged value."], + "meta_parent_section":"section_single_configuration_calculation", + "meta_abstract_types":[ + "energy_component"], + "meta_data_type":"float", + "meta_units":"J" + },{ + "meta_name":"energy_xc_potential_scf_iteration", + "meta_type":"type-value", + "meta_description":[ + "Value for exchange-correlation (XC) potential energy: the integral of the first ", + "order derivative of the functional stored in XC_functional (integral of ", + "v_xc*electron_density), i.e., the component of XC that is in the sum of the ", + "eigenvalues. Values are given for each self-consistent field (SCF) iteration ", + "(i.e., not the converged value, the latter being stored in ", + "energy_XC_potential)."], + "meta_parent_section":"section_scf_iteration", + "meta_abstract_types":[ + "energy_component", + "scf_info"], + "meta_data_type":"float", + "meta_units":"J" + },{ + "meta_name":"energy_xc_scf_iteration", + "meta_type":"type-value", + "meta_description":[ + "Value for exchange-correlation (XC) energy obtained during each self-consistent ", + "field (SCF) iteration, using the method described in ", + "XC_method."], + "meta_parent_section":"section_scf_iteration", + "meta_abstract_types":[ + "energy_component", + "scf_info"], + "meta_data_type":"float", + "meta_units":"J" },{ + "meta_name":"energy_zero_point", "meta_type":"type-value", + "meta_description":[ + "Value for the converged zero-point vibrations energy calculated using the ", + "method described in zero_point_method , and used in energy_current ", + "."], + "meta_parent_section":"section_single_configuration_calculation", + "meta_data_type":"float", + "unit":"J" + },{ "meta_name":"ensemble_type", + "meta_type":"type-value", "meta_description":[ "Kind of sampled ensemble stored in section_frame_sequence; valid values are ", "defined in [ensemble_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad", @@ -2042,8 +1923,8 @@ "meta_parent_section":"section_sampling_method", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"equivalent_atoms_original", + "meta_type":"type-value", "meta_description":[ "Gives a mapping table of atoms to symmetrically independent atoms in the ", "original cell. This is used to find symmetrically equivalent ", @@ -2056,8 +1937,8 @@ "meta_dimension_symbolic":"number_of_atoms" }] },{ - "meta_type":"type-value", "meta_name":"equivalent_atoms_primitive", + "meta_type":"type-value", "meta_description":[ "Gives a mapping table of atoms to symmetrically independent atoms in the ", "primitive cell. This is used to find symmetrically equivalent ", @@ -2070,8 +1951,8 @@ "meta_dimension_symbolic":"number_of_atoms_primitive" }] },{ - "meta_type":"type-value", "meta_name":"equivalent_atoms_std", + "meta_type":"type-value", "meta_description":[ "Gives a mapping table of atoms to symmetrically independent atoms in the ", "standardized cell. This is used to find symmetrically equivalent ", @@ -2084,22 +1965,22 @@ "meta_dimension_symbolic":"number_of_atoms_std" }] },{ - "meta_type":"type-abstract", "meta_name":"error_estimate", + "meta_type":"type-abstract", "meta_description":[ "An estimate of the error on the converged (final) ", "value."], "meta_abstract_types":[ "error_estimate_contribution"] },{ - "meta_type":"type-abstract", "meta_name":"error_estimate_contribution", + "meta_type":"type-abstract", "meta_description":[ "An estimate of a partial quantity contributing to the error for a given ", "quantity."] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_conserved_quantity", + "meta_type":"type-value", "meta_description":[ "Array containing the values of a quantity that should be conserved, along a ", "sequence of frames (i.e., a trajectory). A frame is one ", @@ -2113,8 +1994,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_conserved_quantity_frames", + "meta_type":"type-value", "meta_description":[ "Array containing the strictly increasing indices of the frames the ", "frame_sequence_conserved_quantity values refers to. If not given it defaults to ", @@ -2125,8 +2006,8 @@ "meta_dimension_symbolic":"number_of_conserved_quantity_evaluations_in_sequence" }] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_conserved_quantity_stats", + "meta_type":"type-value", "meta_description":[ "Average value of energy-like frame_sequence_conserved_quantity, and its ", "standard deviation, over this sequence of frames (i.e., a trajectory, a frame ", @@ -2140,8 +2021,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_continuation_kind", + "meta_type":"type-value", "meta_description":[ "Type of continuation that has been performed from the previous sequence of ", "frames (i.e., a trajectory, a frame is one ", @@ -2149,11 +2030,23 @@ "restart."], "meta_parent_section":"section_frame_sequence", "meta_data_type":"string", + "meta_enum":[{ + "meta_enum_value":"all", + "meta_enum_description":[ + "Restart everything, including, e.g., thermostats, ", + "etc."] + },{ + "meta_enum_value":"pos", + "meta_enum_description":"Position of atom and cell only" + },{ + "meta_enum_value":"pos_vel", + "meta_enum_description":"Restart atom positions, cells and velocities" + }], "meta_referenced_sections":[ "section_frame_sequence"] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_external_url", + "meta_type":"type-value", "meta_description":[ "If the energy, forces, and other quantities for the frames (a frame is one ", "section_single_configuration_calculation) in section_frame_sequence are ", @@ -2168,8 +2061,8 @@ "meta_parent_section":"section_frame_sequence", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_kinetic_energy", + "meta_type":"type-value", "meta_description":[ "Array containing the values of the kinetic energy along this sequence of frames ", "(i.e., a trajectory, a frame is one section_single_configuration_calculation). ", @@ -2182,8 +2075,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_kinetic_energy_frames", + "meta_type":"type-value", "meta_description":[ "Array containing the strictly increasing indices referring to the frames of ", "frame_sequence_kinetic_energy. If not given it defaults to the trivial mapping ", @@ -2194,8 +2087,8 @@ "meta_dimension_symbolic":"number_of_kinetic_energies_in_sequence" }] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_kinetic_energy_stats", + "meta_type":"type-value", "meta_description":[ "Average kinetic energy and its standard deviation over this sequence of frames ", "(i.e., a trajectory, a frame is one section_single_configuration_calculation)."], @@ -2208,8 +2101,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_local_frames_ref", + "meta_type":"type-value", "meta_description":[ "Reference from each frame (a frame is one ", "section_single_configuration_calculation) in this section_frame_sequence to the ", @@ -2227,8 +2120,8 @@ "meta_referenced_sections":[ "section_single_configuration_calculation"] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_potential_energy", + "meta_type":"type-value", "meta_description":[ "Array containing the value of the potential energy along this sequence of ", "frames (i.e., a trajectory, a frame is one ", @@ -2244,8 +2137,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_potential_energy_frames", + "meta_type":"type-value", "meta_description":[ "Array containing the strictly increasing indices referring to the frames of ", "frame_sequence_potential_energy. If not given it defaults to the trivial ", @@ -2256,8 +2149,8 @@ "meta_dimension_symbolic":"number_of_potential_energies_in_sequence" }] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_potential_energy_stats", + "meta_type":"type-value", "meta_description":[ "Average potential energy and its standard deviation over this sequence of ", "frames (i.e., a trajectory, a frame is one ", @@ -2271,8 +2164,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_pressure", + "meta_type":"type-value", "meta_description":[ "Array containing the values of the pressure (one third of the trace of the ", "stress tensor) along this sequence of frames (a frame is one ", @@ -2286,8 +2179,8 @@ }], "meta_units":"Pa" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_pressure_frames", + "meta_type":"type-value", "meta_description":[ "Array containing the strictly increasing indices referring to the frames of ", "frame_sequence_pressure. If not given it defaults to the trivial mapping ", @@ -2298,8 +2191,8 @@ "meta_dimension_symbolic":"number_of_pressure_evaluations_in_sequence" }] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_pressure_stats", + "meta_type":"type-value", "meta_description":[ "Average pressure (one third of the trace of the stress tensor) and standard ", "deviation over this sequence of frames (i.e., a trajectory, a frame is one ", @@ -2313,8 +2206,8 @@ }], "meta_units":"Pa" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_temperature", + "meta_type":"type-value", "meta_description":[ "Array containing the values of the instantaneous temperature (a quantity, ", "proportional to frame_sequence_kinetic_energy, whose ensemble average equals ", @@ -2329,8 +2222,8 @@ }], "meta_units":"K" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_temperature_frames", + "meta_type":"type-value", "meta_description":[ "Array containing the strictly increasing indices referring to the frames of ", "frame_sequence_temperature. If not given it defaults to the trivial mapping ", @@ -2341,8 +2234,8 @@ "meta_dimension_symbolic":"number_of_temperatures_in_sequence" }] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_temperature_stats", + "meta_type":"type-value", "meta_description":[ "Average temperature and its standard deviation over this sequence of frames ", "(i.e., a trajectory, a frame is one section_single_configuration_calculation)."], @@ -2355,8 +2248,8 @@ }], "meta_units":"K" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_time", + "meta_type":"type-value", "meta_description":[ "Time along this sequence of frames (i.e., a trajectory, a frame is one ", "section_single_configuration_calculation). Time start is arbitrary, but when a ", @@ -2369,8 +2262,8 @@ }], "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_to_sampling_ref", + "meta_type":"type-value", "meta_description":[ "Reference from the present section_frame_sequence to the ", "section_sampling_method, that defines the parameters used in this sequence of ", @@ -2381,8 +2274,8 @@ "meta_referenced_sections":[ "section_sampling_method"] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_user_quantity", + "meta_type":"type-value", "meta_description":[ "Array containing the values of the user-defined quantity defined in ", "frame_sequence_user_quantity_name, evaluated along this sequence of frames ", @@ -2399,8 +2292,8 @@ "meta_dimension_symbolic":"number_of_frame_sequence_user_quantity_components" }] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_user_quantity_frames", + "meta_type":"type-value", "meta_description":[ "Array containing the strictly increasing indices referring to the frames of ", "frame_sequence_user_quantity. If not given it defaults to the trivial mapping ", @@ -2411,8 +2304,8 @@ "meta_dimension_symbolic":"number_of_user_quantity_evaluations_in_sequence" }] },{ - "meta_type":"type-value", "meta_name":"frame_sequence_user_quantity_name", + "meta_type":"type-value", "meta_description":[ "Descriptive name of a user-defined quantity, sampled along this sequence of ", "frames (i.e., a trajectory, a frame is one ", @@ -2426,8 +2319,8 @@ "meta_parent_section":"section_frame_sequence_user_quantity", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"frame_sequence_user_quantity_stats", + "meta_type":"type-value", "meta_description":[ "Average of frame_sequence_user_quantity and its standard deviation in this ", "sequence of frames (i.e., a trajectory, a frame is one ", @@ -2442,8 +2335,8 @@ "meta_dimension_symbolic":"number_of_frame_sequence_user_quantity_components" }] },{ - "meta_type":"type-value", "meta_name":"gaussian_basis_group_contractions", + "meta_type":"type-value", "meta_description":[ "contraction coefficients $c_{i j}$ defining the contracted basis functions with ", "respect to *normalized* primitive Gaussian functions. They define the Gaussian ", @@ -2458,8 +2351,8 @@ "meta_dimension_symbolic":"number_of_gaussian_basis_group_exponents" }] },{ - "meta_type":"type-value", "meta_name":"gaussian_basis_group_exponents", + "meta_type":"type-value", "meta_description":[ "Exponents $\\alpha_j$ of the Gaussian functions defining this basis set ", "$exp(-\\alpha_j r^2)$. One should be careful about the units of the ", @@ -2473,8 +2366,8 @@ }], "meta_units":"1/m^2" },{ - "meta_type":"type-value", "meta_name":"gaussian_basis_group_ls", + "meta_type":"type-value", "meta_description":[ "Azimuthal quantum number ($l$) values (of the angular part given by the ", "spherical harmonic $Y_{l m}$ of the various contracted basis ", @@ -2487,16 +2380,16 @@ "meta_dimension_symbolic":"number_of_gaussian_basis_group_contractions" }] },{ - "meta_type":"type-value", "meta_name":"geometry_optimization_converged", + "meta_type":"type-value", "meta_description":[ "Arrays specify whether a geometry optimization is ", "converged."], "meta_parent_section":"section_frame_sequence", "meta_data_type":"boolean" },{ - "meta_type":"type-value", "meta_name":"geometry_optimization_energy_change", + "meta_type":"type-value", "meta_description":[ "Value of threshold for the energy_total change between two geometry ", "optimization steps, as convergence criterion of the ", @@ -2510,8 +2403,8 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"geometry_optimization_geometry_change", + "meta_type":"type-value", "meta_description":[ "Value of threshold for the displacement of the nuclei between two geometry ", "optimization steps as convergence criterion of the ", @@ -2525,8 +2418,8 @@ "meta_data_type":"float", "meta_units":"m" },{ - "meta_type":"type-value", "meta_name":"geometry_optimization_method", + "meta_type":"type-value", "meta_description":[ "Algorithm for the geometry optimization. Allowed values are listed in the ", "[geometry_optimization_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/n", @@ -2536,8 +2429,8 @@ "settings_geometry_optimization"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"geometry_optimization_threshold_force", + "meta_type":"type-value", "meta_description":[ "Value of threshold for the force modulus as convergence criterion of the ", "geometry_optimization_method. A geometry optimization is considered converged ", @@ -2550,24 +2443,24 @@ "meta_data_type":"float", "meta_units":"N" },{ - "meta_type":"type-value", "meta_name":"hall_number", + "meta_type":"type-value", "meta_description":"The Hall number for this system.", "meta_parent_section":"section_symmetry", "meta_abstract_types":[ "derived_quantity"], "meta_data_type":"int" },{ - "meta_type":"type-value", "meta_name":"hall_symbol", + "meta_type":"type-value", "meta_description":"The Hall symbol for this system.", "meta_parent_section":"section_symmetry", "meta_abstract_types":[ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"helmholz_free_energy", + "meta_type":"type-value", "meta_description":[ "Stores the Helmholtz free energy per unit cell at constant volume of a ", "thermodynamic calculation."], @@ -2578,8 +2471,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"hessian_matrix", + "meta_type":"type-value", "meta_description":[ "The matrix with the second derivative with respect to atom ", "displacements."], @@ -2595,8 +2488,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"international_short_symbol", + "meta_type":"type-value", "meta_description":[ "Specifies the International Union of Crystallography (IUC) short symbol of the ", "3D space group of this system"], @@ -2605,8 +2498,8 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"k_band_path_normalized_is_standard", + "meta_type":"type-value", "meta_description":[ "If the normalized path is along the default path defined in W. Setyawan and S. ", "Curtarolo, [Comput. Mater. Sci. **49**, 299-312 ", @@ -2616,8 +2509,8 @@ "derived_quantity"], "meta_data_type":"boolean" },{ - "meta_type":"type-value", "meta_name":"k_mesh_points", + "meta_type":"type-value", "meta_description":[ "List of all the k points in the $k$-point mesh. These are the k point used to ", "evaluate energy_total, and are in fractional coordinates (in the basis of the ", @@ -2632,8 +2525,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"k_mesh_weights", + "meta_type":"type-value", "meta_description":[ "Weights of all the k points in the $k$-point mesh. These are the weights for ", "k_mesh_points (i.e. the k point used to evaluate ", @@ -2646,8 +2539,8 @@ "meta_dimension_symbolic":"number_of_k_mesh_points" }] },{ - "meta_type":"type-value", "meta_name":"lattice_vectors", + "meta_type":"type-value", "meta_description":[ "Holds the lattice vectors (in Cartesian coordinates) of the simulation cell. ", "The last (fastest) index runs over the $x,y,z$ Cartesian coordinates, and the ", @@ -2663,8 +2556,8 @@ }], "meta_units":"m" },{ - "meta_type":"type-value", "meta_name":"lattice_vectors_primitive", + "meta_type":"type-value", "meta_description":[ "Primitive lattice vectors. The vectors are the rows of this ", "matrix."], @@ -2679,8 +2572,8 @@ }], "meta_units":"m" },{ - "meta_type":"type-value", "meta_name":"lattice_vectors_std", + "meta_type":"type-value", "meta_description":[ "Standardized lattice vectors of the conventional cell. The vectors are the rows ", "of this matrix."], @@ -2695,8 +2588,8 @@ }], "meta_units":"m" },{ - "meta_type":"type-value", "meta_name":"local_rotations", + "meta_type":"type-value", "meta_description":[ "A rotation matrix defining the orientation of each atom. If the rotation matrix ", "only needs to be specified for some atoms, the remaining atoms should set it to ", @@ -2711,16 +2604,16 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"main_file_uri", + "meta_type":"type-value", "meta_description":[ "nomad uri identifying the main file corresponding to this ", "calculation"], "meta_parent_section":"section_calculation_info", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"mapping_section_basis_set_atom_centered", + "meta_type":"type-value", "meta_description":[ "An array of the dimension of number_of_atoms where each atom (identified by the ", "index in the array) is assigned to an atom-centered basis set, for this ", @@ -2735,8 +2628,8 @@ "meta_referenced_sections":[ "section_basis_set_atom_centered"] },{ - "meta_type":"type-value", "meta_name":"mapping_section_basis_set_cell_dependent", + "meta_type":"type-value", "meta_description":[ "Assignment of the cell-dependent (i.e., non atom centered, e.g., plane-waves) ", "parts of the basis set, which is defined (type, parameters) in ", @@ -2748,14 +2641,14 @@ "meta_referenced_sections":[ "section_basis_set_cell_dependent"] },{ - "meta_type":"type-abstract", "meta_name":"message_debug", + "meta_type":"type-abstract", "meta_description":[ "A debugging message of the computational ", "program."] },{ - "meta_type":"type-value", "meta_name":"message_debug_evaluation", + "meta_type":"type-value", "meta_description":[ "A debugging message of the computational program, associated with a *single ", "configuration calculation* (see section_single_configuration_calculation)."], @@ -2765,8 +2658,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"message_debug_run", + "meta_type":"type-value", "meta_description":[ "A debugging message of the computational program, associated with a ", "run."], @@ -2776,14 +2669,14 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-abstract", "meta_name":"message_error", + "meta_type":"type-abstract", "meta_description":"An error message of the computational program.", "meta_abstract_types":[ "message_warning"] },{ - "meta_type":"type-value", "meta_name":"message_error_evaluation", + "meta_type":"type-value", "meta_description":[ "An error message of the computational program, associated with a *single ", "configuration calculation* (see section_single_configuration_calculation)."], @@ -2793,8 +2686,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"message_error_run", + "meta_type":"type-value", "meta_description":[ "An error message of the computational program, associated with a ", "run."], @@ -2804,16 +2697,16 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-abstract", "meta_name":"message_info", + "meta_type":"type-abstract", "meta_description":[ "An information message of the computational ", "program."], "meta_abstract_types":[ "message_debug"] },{ - "meta_type":"type-value", "meta_name":"message_info_evaluation", + "meta_type":"type-value", "meta_description":[ "An information message of the computational program, associated with a *single ", "configuration calculation* (see section_single_configuration_calculation)."], @@ -2823,8 +2716,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"message_info_run", + "meta_type":"type-value", "meta_description":[ "An information message of the computational program, associated with a ", "run."], @@ -2834,14 +2727,14 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-abstract", "meta_name":"message_warning", + "meta_type":"type-abstract", "meta_description":"A warning message of the computational program.", "meta_abstract_types":[ "message_info"] },{ - "meta_type":"type-value", "meta_name":"message_warning_evaluation", + "meta_type":"type-value", "meta_description":"A warning message of the computational program.", "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ @@ -2849,8 +2742,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"message_warning_run", + "meta_type":"type-value", "meta_description":[ "A warning message of the computational program, associated with a ", "run."], @@ -2860,24 +2753,24 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"method_atom_kind_atom_number", + "meta_type":"type-value", "meta_description":[ "Atomic number (number of protons) of this atom kind, use 0 if not an ", "atom."], "meta_parent_section":"section_method_atom_kind", "meta_data_type":"int" },{ - "meta_type":"type-value", "meta_name":"method_atom_kind_explicit_electrons", + "meta_type":"type-value", "meta_description":[ "Number of explicit electrons (often called ", "valence)."], "meta_parent_section":"section_method_atom_kind", "meta_data_type":"float" },{ - "meta_type":"type-value", "meta_name":"method_atom_kind_label", + "meta_type":"type-value", "meta_description":[ "String used to identify the atoms of this kind. This should correspond to the ", "atom_labels of the configuration. It is possible for one atom kind to have ", @@ -2889,21 +2782,21 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"method_atom_kind_mass", + "meta_type":"type-value", "meta_description":"Mass of the kind of this kind of atoms.", "meta_parent_section":"section_method_atom_kind", "meta_data_type":"float", "meta_units":"u" },{ - "meta_type":"type-value", "meta_name":"method_atom_kind_pseudopotential_name", + "meta_type":"type-value", "meta_description":"Name identifying the pseudopotential used.", "meta_parent_section":"section_method_atom_kind", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"method_to_method_external_url", + "meta_type":"type-value", "meta_description":[ "URL used to reference an externally stored section_method. The kind of ", "relationship between the present and the referenced section_method is specified ", @@ -2911,8 +2804,8 @@ "meta_parent_section":"section_method_to_method_refs", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"method_to_method_kind", + "meta_type":"type-value", "meta_description":[ "String defining the kind of relationship that the referenced section_method has ", "with the present section_method. Valid values are described in the ", @@ -2929,8 +2822,8 @@ "meta_parent_section":"section_method_to_method_refs", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"method_to_method_ref", + "meta_type":"type-value", "meta_description":[ "Reference to a local section_method. If both method_to_method_ref and ", "method_to_method_external_url are given, then method_to_method_ref is a local ", @@ -2940,48 +2833,48 @@ "meta_parent_section":"section_method_to_method_refs", "meta_data_type":"reference" },{ - "meta_type":"type-dimension", "meta_name":"number_of_atom_projected_dos_values", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of energy values for the atom-projected density of states ", "(DOS) based on atom_projected_dos_values_lm and ", "atom_projected_dos_values_total."], "meta_parent_section":"section_atom_projected_dos" },{ - "meta_type":"type-dimension", "meta_name":"number_of_atoms", + "meta_type":"type-dimension", "meta_description":[ "Stores the total number of atoms used in the calculation. For alloys where ", "concentrations of species are given for each site in the unit cell, it stores ", "the number of sites."], "meta_parent_section":"section_system" },{ - "meta_type":"type-dimension", "meta_name":"number_of_atoms_primitive", + "meta_type":"type-dimension", "meta_description":"Number of atoms in primitive system.", "meta_parent_section":"section_primitive_system" },{ - "meta_type":"type-dimension", "meta_name":"number_of_atoms_std", + "meta_type":"type-dimension", "meta_description":"Number of atoms in standardized system.", "meta_parent_section":"section_std_system" },{ - "meta_type":"type-dimension", "meta_name":"number_of_band_segment_eigenvalues", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of eigenvalues in a band segment, see ", "band_energies."], "meta_parent_section":"section_eigenvalues" },{ - "meta_type":"type-dimension", "meta_name":"number_of_basis_functions", + "meta_type":"type-dimension", "meta_description":[ "Stores the total number of basis functions in a section_basis_set ", "section."], "meta_parent_section":"section_basis_set" },{ - "meta_type":"type-dimension", "meta_name":"number_of_basis_functions_in_basis_set_atom_centered", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of different basis functions in a ", "section_basis_set_atom_centered section. This equals the number of actual ", @@ -2991,8 +2884,8 @@ "meta_abstract_types":[ "basis_set_description"] },{ - "meta_type":"type-dimension", "meta_name":"number_of_conserved_quantity_evaluations_in_sequence", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of conserved quantity evaluations in this sequence. A sequence ", "is a trajectory, which can have number_of_frames_in_sequence each representing ", @@ -3000,35 +2893,35 @@ "section."], "meta_parent_section":"section_frame_sequence" },{ - "meta_type":"type-dimension", "meta_name":"number_of_dos_lms", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of $l$, $m$ combinations for the given projected density of ", "states (DOS) in dos_values and dos_values_lm."], "meta_parent_section":"section_dos" },{ - "meta_type":"type-dimension", "meta_name":"number_of_dos_values", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of energy values for the density of states (DOS), see ", "dos_energies."], "meta_parent_section":"section_dos" },{ - "meta_type":"type-dimension", "meta_name":"number_of_eigenvalues", + "meta_type":"type-dimension", "meta_description":"Gives the number of eigenvalues, see eigenvalues_values.", "meta_parent_section":"section_eigenvalues" },{ - "meta_type":"type-dimension", "meta_name":"number_of_eigenvalues_kpoints", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of $k$ points, see eigenvalues_kpoints. $k$ points are ", "calculated within a run and are irreducible if a symmetry is ", "used."], "meta_parent_section":"section_eigenvalues" },{ - "meta_type":"type-dimension", "meta_name":"number_of_frame_sequence_user_quantity_components", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of user-defined quantity defined by ", "frame_sequence_user_quantity_name and monitored in a sequence of frames. A ", @@ -3044,8 +2937,8 @@ "(frame_sequence_pressure)."], "meta_parent_section":"section_frame_sequence_user_quantity" },{ - "meta_type":"type-dimension", "meta_name":"number_of_frames_in_sequence", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of frames in a sequence. A sequence is a trajectory, which can ", "have number_of_frames_in_sequence each representing one ", @@ -3053,8 +2946,8 @@ "section."], "meta_parent_section":"section_frame_sequence" },{ - "meta_type":"type-dimension", "meta_name":"number_of_gaussian_basis_group_contractions", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of different contractions, i.e. resulting basis functions in a ", "section_gaussian_basis_group section."], @@ -3062,8 +2955,8 @@ "meta_abstract_types":[ "basis_set_description"] },{ - "meta_type":"type-dimension", "meta_name":"number_of_gaussian_basis_group_exponents", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of different Gaussian exponents in a ", "section_gaussian_basis_group section."], @@ -3071,8 +2964,8 @@ "meta_abstract_types":[ "basis_set_description"] },{ - "meta_type":"type-dimension", "meta_name":"number_of_k_mesh_points", + "meta_type":"type-dimension", "meta_description":[ "number of k points in the mesh (i.e. the k points used to evaluate ", "energy_total)."], @@ -3080,15 +2973,15 @@ "meta_abstract_types":[ "settings_k_points"] },{ - "meta_type":"type-dimension", "meta_name":"number_of_k_points_per_segment", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of $k$ points in the segment of the band structure, see ", "section_k_band_segment."], "meta_parent_section":"section_k_band_segment" },{ - "meta_type":"type-dimension", "meta_name":"number_of_kinds_in_basis_set_atom_centered", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of different *kinds* of radial basis functions in the ", "section_basis_set_atom_centered section. Specifically, basis functions with the ", @@ -3098,50 +2991,50 @@ "meta_abstract_types":[ "basis_set_description"] },{ - "meta_type":"type-dimension", "meta_name":"number_of_kinetic_energies_in_sequence", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of kinetic energy evaluations in this sequence of frames, see ", "frame_sequence_kinetic_energy."], "meta_parent_section":"section_frame_sequence" },{ - "meta_type":"type-dimension", "meta_name":"number_of_lm_atom_projected_dos", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of $l$, $m$ combinations for the atom projected density of ", "states (DOS) defined in section_atom_projected_dos."], "meta_parent_section":"section_atom_projected_dos" },{ - "meta_type":"type-dimension", "meta_name":"number_of_lm_atomic_multipoles", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of $l$, $m$ combinations for atomic multipoles ", "atomic_multipole_lm."], "meta_parent_section":"section_atomic_multipoles" },{ - "meta_type":"type-dimension", "meta_name":"number_of_lm_species_projected_dos", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of $l$, $m$ combinations for the species-projected density of ", "states (DOS) defined in section_species_projected_dos."], "meta_parent_section":"section_species_projected_dos" },{ - "meta_type":"type-dimension", "meta_name":"number_of_normalized_band_segment_eigenvalues", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of normalized eigenvalues in a band segment, see\n", "band_energies_normalized."], "meta_parent_section":"section_eigenvalues" },{ - "meta_type":"type-dimension", "meta_name":"number_of_normalized_k_points_per_segment", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of $k$ points in the segment of the normalized band structure ", "(see section_k_band_segment_normalized)."], "meta_parent_section":"section_k_band_segment_normalized" },{ - "meta_type":"type-dimension", "meta_name":"number_of_potential_energies_in_sequence", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of potential energies evaluation in this sequence. A sequence ", "is a trajectory, which can have number_of_frames_in_sequence each representing ", @@ -3149,8 +3042,8 @@ "section."], "meta_parent_section":"section_frame_sequence" },{ - "meta_type":"type-dimension", "meta_name":"number_of_pressure_evaluations_in_sequence", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of pressure evaluations in this sequence. A sequence is a ", "trajectory, which can have number_of_frames_in_sequence each representing one ", @@ -3158,8 +3051,8 @@ "section."], "meta_parent_section":"section_frame_sequence" },{ - "meta_type":"type-value", "meta_name":"number_of_restricted_uri", + "meta_type":"type-value", "meta_description":[ "The number of restricted uris in restricted_uri ", "list."], @@ -3167,8 +3060,8 @@ "meta_data_type":"int", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"number_of_restricted_uri_files", + "meta_type":"type-value", "meta_description":[ "The number of restricted files in restricted_uri_files ", "list."], @@ -3176,8 +3069,8 @@ "meta_data_type":"int", "meta_repeats":true },{ - "meta_type":"type-dimension", "meta_name":"number_of_scf_iterations", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of performed self-consistent field (SCF) iterations at a ", "specfied level of theory."], @@ -3185,34 +3078,34 @@ "meta_abstract_types":[ "scf_info"] },{ - "meta_type":"type-dimension", "meta_name":"number_of_sites", + "meta_type":"type-dimension", "meta_description":[ "number of sites in a variable composition representation. By default (no ", "variable composition) it is the same as number_of_atoms."], "meta_parent_section":"section_system" },{ - "meta_type":"type-dimension", "meta_name":"number_of_species", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of species for the species-projected density of states (DOS) ", "defined in section_species_projected_dos."], "meta_parent_section":"section_species_projected_dos" },{ - "meta_type":"type-dimension", "meta_name":"number_of_species_projected_dos_values", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of energy values for the species-projected density of states ", "(DOS) defined in section_species_projected_dos."], "meta_parent_section":"section_species_projected_dos" },{ - "meta_type":"type-dimension", "meta_name":"number_of_spin_channels", + "meta_type":"type-dimension", "meta_description":"Gives the number of spin channels, see section_method.", "meta_parent_section":"section_method" },{ - "meta_type":"type-dimension", "meta_name":"number_of_temperatures_in_sequence", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of temperature frames (frame_sequence_temperature) used in the ", "section_frame_sequence. A sequence is a trajectory, which can have ", @@ -3221,15 +3114,15 @@ "section."], "meta_parent_section":"section_frame_sequence" },{ - "meta_type":"type-dimension", "meta_name":"number_of_thermodynamical_property_values", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of thermal properties values available in ", "section_thermodynamical_properties."], "meta_parent_section":"section_thermodynamical_properties" },{ - "meta_type":"type-dimension", "meta_name":"number_of_user_quantity_evaluations_in_sequence", + "meta_type":"type-dimension", "meta_description":[ "Gives the number of user defined quantity evaluations along a sequence of ", "frame_sequence_user_quantity frames. A sequence is a trajectory, which can have ", @@ -3238,8 +3131,8 @@ "section."], "meta_parent_section":"section_frame_sequence_user_quantity" },{ - "meta_type":"type-value", "meta_name":"origin_shift", + "meta_type":"type-value", "meta_description":[ "Vector $\\mathbf{p}$ from the origin of the standardized system to the origin of ", "the original system. Together with the matrix $\\mathbf{P}$, found in ", @@ -3255,8 +3148,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-abstract", "meta_name":"parallelization_info", + "meta_type":"type-abstract", "meta_description":[ "Contains information on the parallelization of the program, i.e. which parallel ", "programming language was used and its version, how many cores had been working ", @@ -3265,34 +3158,49 @@ "meta_abstract_types":[ "accessory_info"] },{ - "meta_type":"type-value", "meta_name":"parse_status", + "meta_type":"type-value", "meta_description":[ "Status returned by the first parser that thranslated the ", "main_file_uri"], "meta_parent_section":"section_calculation_info", - "meta_data_type":"string" + "meta_data_type":"string", + "meta_enum":[{ + "meta_enum_value":"ParseFailure", + "meta_enum_description":"The parser failed to parse this main file" + },{ + "meta_enum_value":"ParseSkipped", + "meta_enum_description":"The parser skipped this main file" + },{ + "meta_enum_value":"ParseSuccess", + "meta_enum_description":[ + "Parsing was successfull (does not mean that the file is valid or meaningful, ", + "simply that the parser could process it)"] + },{ + "meta_enum_value":"ParseWithWarnings", + "meta_enum_description":"The Parser had serious warnings" + }] },{ - "meta_type":"type-value", "meta_name":"parser_id", + "meta_type":"type-value", "meta_description":"id of the parser used to extract this information", "meta_parent_section":"section_calculation_info", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"parser_name", + "meta_type":"type-value", "meta_description":"name of the parser used to extract this information", "meta_parent_section":"section_calculation_info", "meta_data_type":"string" },{ - "meta_type":"type-abstract", "meta_name":"parsing_message_debug", + "meta_type":"type-abstract", "meta_description":[ "This field is used for debugging messages of the parsing ", "program."] },{ - "meta_type":"type-value", "meta_name":"parsing_message_debug_evaluation", + "meta_type":"type-value", "meta_description":[ "This field is used for debugging messages of the parsing program associated ", "with a run, see section_run."], @@ -3302,8 +3210,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"parsing_message_debug_run", + "meta_type":"type-value", "meta_description":[ "This field is used for debugging messages of the parsing program associated ", "with a single configuration calculation, see ", @@ -3314,16 +3222,16 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-abstract", "meta_name":"parsing_message_error", + "meta_type":"type-abstract", "meta_description":[ "This field is used for error messages of the parsing ", "program."], "meta_abstract_types":[ "parsing_message_warning"] },{ - "meta_type":"type-value", "meta_name":"parsing_message_error_run", + "meta_type":"type-value", "meta_description":[ "This field is used for error messages of the parsing program associated with a ", "run, see section_run."], @@ -3333,8 +3241,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"parsing_message_error_single_configuration", + "meta_type":"type-value", "meta_description":[ "This field is used for error messages of the parsing program associated with a ", "single configuration calculation, see section_single_configuration_calculation."], @@ -3344,16 +3252,16 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-abstract", "meta_name":"parsing_message_info", + "meta_type":"type-abstract", "meta_description":[ "This field is used for info messages of the parsing ", "program."], "meta_abstract_types":[ "parsing_message_debug"] },{ - "meta_type":"type-value", "meta_name":"parsing_message_info_run", + "meta_type":"type-value", "meta_description":[ "This field is used for info messages of the parsing program associated with a ", "run, see section_run."], @@ -3363,8 +3271,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"parsing_message_info_single_configuration", + "meta_type":"type-value", "meta_description":[ "This field is used for info messages of the parsing program associated with a ", "single configuration calculation, see section_single_configuration_calculation."], @@ -3374,16 +3282,16 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-abstract", "meta_name":"parsing_message_warning", + "meta_type":"type-abstract", "meta_description":[ "This field is used for warning messages of the parsing ", "program."], "meta_abstract_types":[ "parsing_message_info"] },{ - "meta_type":"type-value", "meta_name":"parsing_message_warning_evaluation", + "meta_type":"type-value", "meta_description":[ "This field is used for warning messages of the parsing program associated with ", "a run, see section_run."], @@ -3393,8 +3301,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"parsing_message_warning_run", + "meta_type":"type-value", "meta_description":[ "This field is used for warning messages of the parsing program associated with ", "a run, see section_run."], @@ -3404,8 +3312,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"point_group", + "meta_type":"type-value", "meta_description":[ "Symbol of the crystallographic point group in the Hermann-Mauguin ", "notation."], @@ -3414,8 +3322,8 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"previous_sequence_ref", + "meta_type":"type-value", "meta_description":[ "Contains a reference to the previous sequence. A sequence is a trajectory, ", "which can have number_of_frames_in_sequence each representing one ", @@ -3426,16 +3334,16 @@ "meta_referenced_sections":[ "section_frame_sequence"] },{ - "meta_type":"type-value", "meta_name":"processor_id", + "meta_type":"type-value", "meta_description":[ "Id (name+version) of the processor that generated or added information to the ", "current calculation."], "meta_parent_section":"section_processor_info", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"processor_log_event_level", + "meta_type":"type-value", "meta_description":[ "Level of the logging, a lower number has more priority. The levels are the same ", "as log4j: FATAL -> 100, ERROR -> 200, WARN -> 300, INFO -> 400, DEBUG -> 500, ", @@ -3443,68 +3351,68 @@ "meta_parent_section":"section_processor_log_event", "meta_data_type":"int" },{ - "meta_type":"type-value", "meta_name":"processor_log_event_message", + "meta_type":"type-value", "meta_description":"The log message", "meta_parent_section":"section_processor_log_event", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"processor_log_processor_id", + "meta_type":"type-value", "meta_description":[ "The processor id of the processor creating this ", "log"], "meta_parent_section":"section_processor_log", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"processor_log_start", + "meta_type":"type-value", "meta_description":"Start of the log (in ansi notation YYYY-MM-TT...)", "meta_parent_section":"section_processor_log", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"processor_number_of_evaluated_contexts", + "meta_type":"type-value", "meta_description":[ "number of contexts evaluated with this processor in the current current ", "calculation."], "meta_parent_section":"section_processor_info", "meta_data_type":"float64" },{ - "meta_type":"type-value", "meta_name":"processor_number_of_failed_contexts", + "meta_type":"type-value", "meta_description":[ "number of contexts in the current current calculation that had failure for this ", "processor."], "meta_parent_section":"section_processor_info", "meta_data_type":"float64" },{ - "meta_type":"type-value", "meta_name":"processor_number_of_skipped_contexts", + "meta_type":"type-value", "meta_description":[ "number of contexts skipped by this processor in the current current ", "calculation."], "meta_parent_section":"section_processor_info", "meta_data_type":"float64" },{ - "meta_type":"type-value", "meta_name":"processor_number_of_successful_contexts", + "meta_type":"type-value", "meta_description":[ "number of contexts in the current calculation that where successfully handled ", "by this processor."], "meta_parent_section":"section_processor_info", "meta_data_type":"float64" },{ - "meta_type":"type-value", "meta_name":"processor_version_details", + "meta_type":"type-value", "meta_description":[ "detailed version information on the processor that generated or added ", "information to the current calculation."], "meta_parent_section":"section_processor_info", "meta_data_type":"json" },{ - "meta_type":"type-value", "meta_name":"program_basis_set_type", + "meta_type":"type-value", "meta_description":[ "The type of basis set used by the program to represent wave functions.\n", "\n", @@ -3520,8 +3428,8 @@ "meta_parent_section":"section_run", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"program_compilation_datetime", + "meta_type":"type-value", "meta_description":[ "Contains the program compilation date and time from *Unix epoch* (00:00:00 UTC ", "on 1 January 1970) in seconds. For date and times without a timezone, the ", @@ -3532,8 +3440,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"program_compilation_host", + "meta_type":"type-value", "meta_description":[ "Specifies the host on which the program was ", "compiled."], @@ -3542,8 +3450,8 @@ "program_info"], "meta_data_type":"string" },{ - "meta_type":"type-abstract", "meta_name":"program_info", + "meta_type":"type-abstract", "meta_description":[ "Contains information on the program that generated the data, i.e. the ", "program_name, program_version, program_compilation_host and ", @@ -3552,8 +3460,8 @@ "meta_abstract_types":[ "accessory_info"] },{ - "meta_type":"type-value", "meta_name":"program_name", + "meta_type":"type-value", "meta_description":[ "Specifies the name of the program that generated the ", "data."], @@ -3562,8 +3470,8 @@ "program_info"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"program_version", + "meta_type":"type-value", "meta_description":[ "Specifies the version of the program that was used. This should be the version ", "number of an official release, the version tag or a commit id as well as the ", @@ -3573,8 +3481,8 @@ "program_info"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"prototype_aflow_id", + "meta_type":"type-value", "meta_description":[ "AFLOW id of the prototype (see http://aflowlib.org/CrystalDatabase/prototype_ind", "ex.html) identified on the basis of the space_group and ", @@ -3582,8 +3490,8 @@ "meta_parent_section":"section_prototype", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"prototype_aflow_url", + "meta_type":"type-value", "meta_description":[ "Url to the AFLOW definition of the prototype (see ", "http://aflowlib.org/CrystalDatabase/prototype_index.html) identified on the ", @@ -3591,14 +3499,21 @@ "meta_parent_section":"section_prototype", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"prototype_assignement_method", + "meta_type":"type-value", "meta_description":"Method used to identify the prototype", "meta_parent_section":"section_prototype", - "meta_data_type":"string" + "meta_data_type":"string", + "meta_enum":[{ + "meta_enum_value":"normalized-wyckoff", + "meta_enum_description":[ + "normalized wyckoff positions and spacegroups calculated with the default ", + "symmetry method were used to identify the ", + "prototype"] + }] },{ - "meta_type":"type-value", "meta_name":"prototype_label", + "meta_type":"type-value", "meta_description":[ "Label of the prototype identified on the basis of the space_group and ", "normalized_wyckoff. The label is in the same format as in the read_prototypes ", @@ -3607,8 +3522,8 @@ "meta_parent_section":"section_prototype", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"relativity_method", + "meta_type":"type-value", "meta_description":[ "Describes the relativistic treatment used for the calculation of the final ", "energy and related quantities. If skipped or empty, no relativistic treatment ", @@ -3616,10 +3531,38 @@ "meta_parent_section":"section_method", "meta_abstract_types":[ "settings_relativity"], - "meta_data_type":"string" + "meta_data_type":"string", + "meta_enum":[{ + "meta_enum_value":"", + "meta_enum_description":"No special treatment" + },{ + "meta_enum_value":"pseudo_scalar_relativistic", + "meta_enum_description":[ + "Scalar relativistic corrections through pseudo potential ", + "fitting"] + },{ + "meta_enum_value":"scalar_relativistic", + "meta_enum_description":"Scalar relativistic corrections" + },{ + "meta_enum_value":"4_component_relativistic", + "meta_enum_description":"Full 4 component Dirac equation" + },{ + "meta_enum_value":"scaled_ZORA", + "meta_enum_description":[ + "Scaled version of scalar Zeroth-Order Regular Approximation to the Dirac ", + "equation, as explained in: *E. van Lenthe et al.*, J. Chem. Phys. **101**, 9783 ", + "(1994) DOI: [10.1063/1.467943](https://dx.doi.org/10.1063/1.467943)."] + },{ + "meta_enum_value":"atomic_ZORA", + "meta_enum_description":[ + "Scalar Zeroth-Order Regular Approximation to the Dirac equation, scaled using ", + "on-site free-atom potentials, as described in: *J.H. van Lenthe et al.*, Chem. ", + "Phys. Lett. **328**, 107 (2000) DOI: [10.1016/S0009-2614(00)00832-0](https://dx.", + "doi.org/10.1016/S0009-2614(00)00832-0)."] + }] },{ - "meta_type":"type-value", "meta_name":"restricted_uri", + "meta_type":"type-value", "meta_description":[ "The list of nomad uri(s) identifying the restricted info/file corresponding to ", "this calculation"], @@ -3630,8 +3573,8 @@ }], "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"restricted_uri_end_date", + "meta_type":"type-value", "meta_description":[ "The deadline date of the restriction for the uri or file. The end date can be ", "in date format string for those restrictions set by authors or NOMAD otherwise ", @@ -3641,8 +3584,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"restricted_uri_files", + "meta_type":"type-value", "meta_description":[ "The list of files that are subject to restriction. The files are given with ", "their relative paths to the main_file of ", @@ -3654,8 +3597,8 @@ }], "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"restricted_uri_issue_authority", + "meta_type":"type-value", "meta_description":[ "The issue authority is the restriction owner for the uri or file. This can be ", "license owner such as 'VASP' or 'AMBER', 'NOMAD', or the author of the uri. For ", @@ -3664,8 +3607,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"restricted_uri_license", + "meta_type":"type-value", "meta_description":[ "The info of the license that is the reason of ", "restriction."], @@ -3673,8 +3616,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"restricted_uri_reason", + "meta_type":"type-value", "meta_description":[ "The reason of restriction for the uri or file. The reason can be 'propriety ", "license', 'open-source redistribution restricted license', 'other license', or ", @@ -3683,8 +3626,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"restricted_uri_restriction", + "meta_type":"type-value", "meta_description":[ "The type of restriction for the uri or file. The type can be 'any access' or ", "'license permitted'."], @@ -3692,8 +3635,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"run_clean_end", + "meta_type":"type-value", "meta_description":[ "Indicates whether this run terminated properly (true), or if it was killed or ", "exited with an error code unequal to zero ", @@ -3701,8 +3644,8 @@ "meta_parent_section":"section_run", "meta_data_type":"boolean" },{ - "meta_type":"type-value", "meta_name":"run_hosts", + "meta_type":"type-value", "meta_description":[ "An associative list of host(s) that performed this simulation. This is an ", "associative list that contains program-dependent information (*key*) on how the ", @@ -3713,8 +3656,8 @@ "parallelization_info"], "meta_data_type":"json" },{ - "meta_type":"type-value", "meta_name":"sampling_method", + "meta_type":"type-value", "meta_description":[ "Type of method used to do the sampling.\n", "\n", @@ -3738,24 +3681,37 @@ "meta_parent_section":"section_sampling_method", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"sampling_method_expansion_order", + "meta_type":"type-value", "meta_description":[ "Order up to which the potential energy surface was expanded in a Taylor series ", "(see sampling_method)."], "meta_parent_section":"section_sampling_method", "meta_data_type":"int" },{ - "meta_type":"type-abstract", + "meta_name":"sc_matrix", + "meta_type":"type-value", + "meta_description":[ + "Specifies the matrix that transforms the unit-cell into the super-cell in which ", + "the actual calculation is performed."], + "meta_parent_section":"section_system", + "meta_data_type":"int", + "meta_dimension":[{ + "meta_dimension_fixed":3 + },{ + "meta_dimension_fixed":3 + }] + },{ "meta_name":"scf_info", + "meta_type":"type-abstract", "meta_description":[ "Contains information on the self-consistent field (SCF) procedure, i.e. the ", "number of SCF iterations (number_of_scf_iterations) or a section_scf_iteration ", "section with detailed information on the SCF procedure of specified ", "quantities."] },{ - "meta_type":"type-value", "meta_name":"scf_max_iteration", + "meta_type":"type-value", "meta_description":[ "Specifies the maximum number of allowed self-consistent field (SCF) iterations ", "in a calculation run, see section_run."], @@ -3764,8 +3720,8 @@ "settings_scf"], "meta_data_type":"float" },{ - "meta_type":"type-value", "meta_name":"scf_threshold_energy_change", + "meta_type":"type-value", "meta_description":[ "Specifies the threshold for the energy_total_scf_iteration change between two ", "subsequent self-consistent field (SCF) iterations. The SCF is considered ", @@ -3778,35 +3734,26 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_type":"type-section", - "meta_name":"section_xc_functionals", - "meta_description":[ - "Section containing one of the exchange-correlation (XC) functionals for the ", - "present section_method that are combined to form the ", - "XC_functional."], - "meta_parent_section":"section_method", - "meta_abstract_types":[ - "settings_XC_functional"], - "meta_context_identifier":[] - },{ - "meta_type":"type-section", "meta_name":"section_atom_projected_dos", + "meta_type":"type-section", "meta_description":[ "Section collecting the information on an atom projected density of states (DOS) ", "evaluation."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_atomic_multipoles", + "meta_type":"type-section", "meta_description":[ "Section describing multipoles (charges/monopoles, dipoles, quadrupoles, ...) ", "for each atom."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_basis_functions_atom_centered", + "meta_type":"type-section", "meta_description":[ "This section contains the description of the basis functions (at least one ", "function) of the (atom-centered) basis set defined in ", @@ -3814,10 +3761,11 @@ "meta_parent_section":"section_basis_set_atom_centered", "meta_abstract_types":[ "basis_set_description"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_basis_set", + "meta_type":"type-section", "meta_description":[ "This section contains references to *all* basis sets used in this ", "section_single_configuration_calculation. More than one basis set instance per ", @@ -3844,10 +3792,11 @@ "connects each atom in the system with its basis set, where the same basis set ", "can be assigned to more than one atom."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_basis_set_atom_centered", + "meta_type":"type-section", "meta_description":[ "This section describes the atom-centered basis set. The main contained ", "information is a short, non unique but human-interpretable, name for ", @@ -3859,10 +3808,11 @@ "meta_parent_section":"section_run", "meta_abstract_types":[ "basis_set_description"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_basis_set_cell_dependent", + "meta_type":"type-section", "meta_description":[ "Section describing a cell-dependent (atom-independent) basis set, e.g. plane ", "waves. The contained information is the type of basis set (in ", @@ -3873,15 +3823,17 @@ "meta_parent_section":"section_run", "meta_abstract_types":[ "basis_set_description"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_calculation_info", + "meta_type":"type-section", "meta_description":"Information on this calculation (main file)", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_calculation_to_calculation_refs", + "meta_type":"type-section", "meta_description":[ "Section that describes the relationship between different ", "section_single_configuration_calculation sections.\n", @@ -3899,27 +3851,30 @@ "section_single_configuration_calculation in the same section_run) or ", "calculation_to_calculation_external_url."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_calculation_to_folder_refs", + "meta_type":"type-section", "meta_description":[ "Section that describes the relationship between ", "section_single_configuration_calculationa and the folder containing the ", "original calulations"], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_dos", + "meta_type":"type-section", "meta_description":[ "Section collecting information of a (electronic-energy or vibrational-energy) ", "density of states (DOS) evaluation."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_eigenvalues", + "meta_type":"type-section", "meta_description":[ "Section containing (electronic-energy) eigenvalues for one spin channel. If, ", "for example, the eigenvalues of the Kohn-Sham operator are to be stored, a ", @@ -3929,10 +3884,11 @@ "occupation is stored in eigenvalues_values and eigenvalues_occupation, ", "respectively."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_energy_code_independent", + "meta_type":"type-section", "meta_description":[ "Section describing a code-independent total energy obtained by subtracting some ", "reference energy calculated with the same code. It contains the type in ", @@ -3940,10 +3896,11 @@ "energy_code_independent_value. The computed energy allows for comparisons among ", "different codes and numerical settings."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_energy_van_der_waals", + "meta_type":"type-section", "meta_description":[ "Section containing the Van der Waals energy value (energy_van_der_Waals_value) ", "of type van_der_Waals_kind. This is used when more than one Van der Waals ", @@ -3953,10 +3910,11 @@ "a relaxation or dynamics) is given in energy_van_der_Waals and is defined in ", "settings_van_der_Waals."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_frame_sequence", + "meta_type":"type-section", "meta_description":[ "Section containing a sequence of frames, i.e. a trajectory which can have ", "number_of_frames_in_sequence each representing one ", @@ -3969,18 +3927,20 @@ "are found in the section_single_configuration_calculation ", "section."], "meta_parent_section":"section_run", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_frame_sequence_user_quantity", + "meta_type":"type-section", "meta_description":[ "Section collecting some user-defined quantities evaluated along a sequence of ", "frame."], "meta_parent_section":"section_frame_sequence", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_gaussian_basis_group", + "meta_type":"type-section", "meta_description":[ "Section that describes a group of Gaussian contractions. Groups allow one to ", "calculate the primitive Gaussian integrals once for several different linear ", @@ -3999,10 +3959,11 @@ "meta_parent_section":"section_basis_set_atom_centered", "meta_abstract_types":[ "basis_set_description"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_k_band", + "meta_type":"type-section", "meta_description":[ "This section stores information on a $k$-band (electronic or vibrational band ", "structure) evaluation along one-dimensional pathways in the $k$ or $q$ ", @@ -4010,10 +3971,11 @@ "the actual $k$-mesh used for energy_total evaluations, can be found in the ", "section_eigenvalues section."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_k_band_normalized", + "meta_type":"type-section", "meta_description":[ "This section stores information on a normalized $k$-band (electronic band ", "structure) evaluation along one-dimensional pathways in the $k$ (reciprocal) ", @@ -4023,10 +3985,11 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "derived_quantity"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_k_band_segment", + "meta_type":"type-section", "meta_description":[ "Section collecting the information on a $k$-band or $q$-band segment. This ", "section stores band structures along a one-dimensional pathway in the $k$ or $q$ ", @@ -4043,10 +4006,11 @@ "respectively. The labels for the segment are specified in ", "band_segm_labels."], "meta_parent_section":"section_k_band", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_k_band_segment_normalized", + "meta_type":"type-section", "meta_description":[ "Section collecting the information on a normalized $k$-band segment. This ", "section stores band structures along a one-dimensional pathway in the $k$ ", @@ -4064,10 +4028,11 @@ "meta_parent_section":"section_k_band_normalized", "meta_abstract_types":[ "derived_quantity"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_method", + "meta_type":"type-section", "meta_description":[ "Section containing the various parameters that define the theory and the ", "approximations (convergence, thresholds,...) to perform a *single configuration ", @@ -4077,10 +4042,11 @@ "optimization etc. See section frame_sequence for these other settings ", "instead."], "meta_parent_section":"section_run", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_method_atom_kind", + "meta_type":"type-section", "meta_description":[ "Every section_method_atom_kind section contains method-related information about ", "a kind of atom, and is identified by one or more strings stored in ", @@ -4093,10 +4059,11 @@ "have to distinguished into two different *kinds* of O atoms, by creating two ", "distinct section_method_atom_kind sections."], "meta_parent_section":"section_method", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_method_to_method_refs", + "meta_type":"type-section", "meta_description":[ "Section that describes the relationship between different section_method ", "sections.\n", @@ -4113,18 +4080,20 @@ "section_method section in the same section_run) or ", "method_to_method_external_url."], "meta_parent_section":"section_method", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_original_system", + "meta_type":"type-section", "meta_description":[ "Section containing symmetry information that is specific to the original ", "system."], "meta_parent_section":"section_symmetry", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_primitive_system", + "meta_type":"type-section", "meta_description":[ "Section containing symmetry information that is specific to the primitive ", "system. The primitive system is derived from the standardized system with a ", @@ -4132,53 +4101,60 @@ "can be found e.g. from here: https://atztogo.github.io/spglib/definition.html#tr", "ansformation-to-the-primitive-cell"], "meta_parent_section":"section_symmetry", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_processor_info", + "meta_type":"type-section", "meta_description":[ "Section with information about a processor that generated or added information ", "to the current calculation."], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_processor_log", + "meta_type":"type-section", "meta_description":"log of a processor", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_processor_log_event", + "meta_type":"type-section", "meta_description":"A log event", "meta_parent_section":"section_processor_log", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_prototype", + "meta_type":"type-section", "meta_description":[ "Information on the prototype corresponding to the current ", "section."], "meta_parent_section":"section_system", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_restricted_uri", + "meta_type":"type-section", "meta_description":[ "Restricted URIs on this calculation (Coverage: any info or files that are ", "related with this calculation can be subject to ", "restriction)"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_run", + "meta_type":"type-section", "meta_description":[ "Every section_run represents a single call of a program. What exactly is ", "contained in a run depends on the run type (see for example section_method and ", "section_single_configuration_calculation) and the program (see [program_info ", "](program_info))."], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_sampling_method", + "meta_type":"type-section", "meta_description":[ "Section containing the settings describing a (potential-energy surface) sampling ", "method.\n", @@ -4186,10 +4162,11 @@ "Results and monitored quantities of such sampling are collected in a sequence ", "of frames, section_frame_sequence."], "meta_parent_section":"section_run", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_scf_iteration", + "meta_type":"type-section", "meta_description":[ "Every section_scf_iteration represents a self-consistent field (SCF) iteration, ", "see scf_info, and gives detailed information on the SCF procedure of the ", @@ -4197,10 +4174,11 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "scf_info"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_single_configuration_calculation", + "meta_type":"type-section", "meta_description":[ "Every section_single_configuration_calculation section contains the values ", "computed during a *single configuration calculation*, i.e. a calculation ", @@ -4219,67 +4197,75 @@ "can be evaluated with the same computational method. This storage strategy ", "avoids redundancies."], "meta_parent_section":"section_run", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_species_projected_dos", + "meta_type":"type-section", "meta_description":[ "Section collecting the information on a species-projected density of states ", "(DOS) evaluation."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_springer_classification", + "meta_type":"type-section", "meta_description":[ "Section_springer_classsification contains a classification tag of a material ", "according to Springer Materials"], "meta_parent_section":"section_springer_material", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_springer_compound_class", + "meta_type":"type-section", "meta_description":[ "Description of a compound class (according to Springer Materials) of the ", "current material. This is a property of the chemical formula of the ", "compound"], "meta_parent_section":"section_springer_material", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_springer_id", + "meta_type":"type-section", "meta_description":"Identifiers used by Springer Materials", "meta_parent_section":"section_springer_material", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_springer_material", + "meta_type":"type-section", "meta_description":[ "Every section_springer_material contains results of classification of materials ", "with the same formula according to Springer Materials - it contains ", "section_springer_classsification, section_springer_compound, ", "section_springer_id, section_springer_references"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_springer_references", + "meta_type":"type-section", "meta_description":[ "Contains the information about references related to current material according ", "to Springer Materials"], "meta_parent_section":"section_springer_material", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_std_system", + "meta_type":"type-section", "meta_description":[ "Section containing symmetry information that is specific to the standardized ", "system. The standardized system is defined as given by spglib and the details ", "can be found from https://arxiv.org/abs/1506.01455"], "meta_parent_section":"section_symmetry", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_stress_tensor", + "meta_type":"type-section", "meta_description":[ "Section collecting alternative values to stress_tensor that have been ", "calculated.\n", @@ -4288,28 +4274,31 @@ "the stress tensor, while only one definition is used for, e.g., molecular ", "dynamics or geometry optimization (if needed)."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_symmetry", + "meta_type":"type-section", "meta_description":[ "Section containing information about the symmetry properties of the ", "system."], "meta_parent_section":"section_system", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_system", + "meta_type":"type-section", "meta_description":[ "Every section_system contains all needed properties required to describe the ", "simulated physical system, e.g. the given atomic configuration, the definition ", "of periodic cell (if present), the external potentials and other ", "parameters."], "meta_parent_section":"section_run", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_system_to_system_refs", + "meta_type":"type-section", "meta_description":[ "Section that describes the relationship between different section_system ", "sections.\n", @@ -4323,18 +4312,20 @@ "referenced one is described by system_to_system_kind. The referenced ", "section_system is identified via system_to_system_ref."], "meta_parent_section":"section_system", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_thermodynamical_properties", + "meta_type":"type-section", "meta_description":[ "Section that defines thermodynamical properties about the system in a ", "section_frame_sequence."], "meta_parent_section":"section_frame_sequence", + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-section", "meta_name":"section_volumetric_data", + "meta_type":"type-section", "meta_description":[ "Section defining a set of volumetric data on a uniform real-space\n", "grid.\n", @@ -4356,10 +4347,23 @@ "Rules for more complex spins are to be decided when ", "necessary."], "meta_parent_section":"section_single_configuration_calculation", + "meta_repeats":true, + "meta_context_identifier":[] + },{ + "meta_name":"section_xc_functionals", + "meta_type":"type-section", + "meta_description":[ + "Section containing one of the exchange-correlation (XC) functionals for the ", + "present section_method that are combined to form the ", + "XC_functional."], + "meta_parent_section":"section_method", + "meta_abstract_types":[ + "settings_XC_functional"], + "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_type":"type-value", "meta_name":"self_interaction_correction_method", + "meta_type":"type-value", "meta_description":[ "Contains the name for the self-interaction correction (SIC) treatment used to ", "calculate the final energy and related quantities. If skipped or empty, no ", @@ -4384,203 +4388,184 @@ "settings_self_interaction_correction"], "meta_data_type":"string" },{ - "meta_type":"type-abstract", - "meta_name":"settings_gw", - "meta_description":[ - "Contains parameters for the GW-method in the post Hartree-Fock step, that ", - "expands the self-energy in terms of the single particle Green's function $G$ ", - "and the screened Coulomb interaction $W$."], - "meta_abstract_types":[ - "settings_post_hartree_fock"] - },{ - "meta_type":"type-abstract", - "meta_name":"settings_mcscf", - "meta_description":[ - "Contains parameters for the multi-configurational self-consistent-field (MCSCF) ", - "method."], - "meta_abstract_types":[ - "settings_post_hartree_fock"] - },{ - "meta_type":"type-abstract", - "meta_name":"settings_monte_carlo", - "meta_description":[ - "Contains parameters that control the Monte-Carlo ", - "sampling."], - "meta_abstract_types":[ - "settings_sampling"] - },{ - "meta_type":"type-abstract", - "meta_name":"settings_xc", - "meta_description":[ - "Contains parameters connected with the definition of the exchange-correlation ", - "(XC) *method*. Here, the term *method* is a more general concept than just ", - "*functionals* and include, e.g., post Hartree-Fock methods, ", - "too."], - "meta_abstract_types":[ - "settings_potential_energy_surface"] - },{ - "meta_type":"type-abstract", - "meta_name":"settings_xc_functional", - "meta_description":[ - "Contain parameters connected with the definition of the exchange-correlation ", - "(XC) functional (see section_XC_functionals and ", - "XC_functional)."], - "meta_abstract_types":[ - "settings_XC"] - },{ - "meta_type":"type-abstract", "meta_name":"settings_barostat", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters controlling the barostat in a molecular dynamics ", "calculation."], "meta_abstract_types":[ "settings_molecular_dynamics"] },{ - "meta_type":"type-abstract", "meta_name":"settings_coupled_cluster", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters for the coupled-cluster method (CC) in the post ", "Hartree-Fock step."], "meta_abstract_types":[ "settings_post_hartree_fock"] },{ - "meta_type":"type-abstract", "meta_name":"settings_geometry_optimization", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters controlling the geometry ", "optimization."], "meta_abstract_types":[ "settings_sampling"] },{ + "meta_name":"settings_gw", "meta_type":"type-abstract", + "meta_description":[ + "Contains parameters for the GW-method in the post Hartree-Fock step, that ", + "expands the self-energy in terms of the single particle Green's function $G$ ", + "and the screened Coulomb interaction $W$."], + "meta_abstract_types":[ + "settings_post_hartree_fock"] + },{ "meta_name":"settings_integrator", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters that control the molecular dynamics (MD) ", "integrator."], "meta_abstract_types":[ "settings_molecular_dynamics"] },{ - "meta_type":"type-abstract", "meta_name":"settings_k_points", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters that control the $k$-point ", "mesh."], "meta_abstract_types":[ "settings_potential_energy_surface"] },{ + "meta_name":"settings_mcscf", "meta_type":"type-abstract", + "meta_description":[ + "Contains parameters for the multi-configurational self-consistent-field (MCSCF) ", + "method."], + "meta_abstract_types":[ + "settings_post_hartree_fock"] + },{ "meta_name":"settings_metadynamics", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters that control the metadynamics ", "sampling."], "meta_abstract_types":[ "settings_sampling"] },{ - "meta_type":"type-abstract", "meta_name":"settings_molecular_dynamics", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters that control the molecular dynamics ", "sampling."], "meta_abstract_types":[ "settings_sampling"] },{ - "meta_type":"type-abstract", "meta_name":"settings_moller_plesset_perturbation_theory", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters for Møller\u2013Plesset perturbation ", "theory."], "meta_abstract_types":[ "settings_post_hartree_fock"] },{ + "meta_name":"settings_monte_carlo", "meta_type":"type-abstract", + "meta_description":[ + "Contains parameters that control the Monte-Carlo ", + "sampling."], + "meta_abstract_types":[ + "settings_sampling"] + },{ "meta_name":"settings_multi_reference", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters for the multi-reference single and double configuration ", "interaction method."], "meta_abstract_types":[ "settings_post_hartree_fock"] },{ - "meta_type":"type-abstract", "meta_name":"settings_numerical_parameter", + "meta_type":"type-abstract", "meta_description":[ "A parameter that can influence the convergence, but not the physics (unlike ", "settings_physical_parameter)"] },{ - "meta_type":"type-abstract", "meta_name":"settings_physical_parameter", + "meta_type":"type-abstract", "meta_description":[ "A parameter that defines the physical model used. Use ", "settings_numerical_parameter for parameters that that influence only the ", "convergence/accuracy."] },{ - "meta_type":"type-abstract", "meta_name":"settings_post_hartree_fock", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters for the post Hartree-Fock ", "method."], "meta_abstract_types":[ "settings_XC"] },{ - "meta_type":"type-abstract", "meta_name":"settings_potential_energy_surface", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters that control the potential energy ", "surface."] },{ - "meta_type":"type-abstract", "meta_name":"settings_relativity", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters and information connected with the relativistic treatment ", "used in the calculation."], "meta_abstract_types":[ "settings_XC"] },{ - "meta_type":"type-abstract", "meta_name":"settings_run", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters that control the whole run (but not the *single ", "configuration calculation*, see section_single_configuration_calculation)."] },{ - "meta_type":"type-abstract", "meta_name":"settings_sampling", + "meta_type":"type-abstract", "meta_description":"Contains parameters controlling the sampling." },{ - "meta_type":"type-abstract", "meta_name":"settings_scf", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters connected with the convergence of the self-consistent field ", "(SCF) iterations."] },{ - "meta_type":"type-abstract", "meta_name":"settings_self_interaction_correction", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters and information connected with the self-interaction ", "correction (SIC) method being used in self_interaction_correction_method."], "meta_abstract_types":[ "settings_XC"] },{ - "meta_type":"type-abstract", "meta_name":"settings_smearing", + "meta_type":"type-abstract", "meta_description":[ "Contain parameters that control the smearing of the orbital occupation at ", "finite electronic temperatures."] },{ - "meta_type":"type-abstract", "meta_name":"settings_stress_tensor", + "meta_type":"type-abstract", "meta_description":[ "Settings to calculate the stress tensor (stress_tensor) consistent with the ", "total energy of the system given in energy_total."] },{ - "meta_type":"type-abstract", "meta_name":"settings_thermostat", + "meta_type":"type-abstract", "meta_description":[ "Contains parameters that control the thermostat in the molecular dynamics (MD) ", "calculations."], "meta_abstract_types":[ "settings_molecular_dynamics"] },{ - "meta_type":"type-abstract", "meta_name":"settings_van_der_waals", + "meta_type":"type-abstract", "meta_description":[ "Contain parameters and information connected with the Van der Waals treatment ", "used in the calculation to compute the Van der Waals energy ", @@ -4588,8 +4573,27 @@ "meta_abstract_types":[ "settings_XC"] },{ - "meta_type":"type-value", + "meta_name":"settings_xc", + "meta_type":"type-abstract", + "meta_description":[ + "Contains parameters connected with the definition of the exchange-correlation ", + "(XC) *method*. Here, the term *method* is a more general concept than just ", + "*functionals* and include, e.g., post Hartree-Fock methods, ", + "too."], + "meta_abstract_types":[ + "settings_potential_energy_surface"] + },{ + "meta_name":"settings_xc_functional", + "meta_type":"type-abstract", + "meta_description":[ + "Contain parameters connected with the definition of the exchange-correlation ", + "(XC) functional (see section_XC_functionals and ", + "XC_functional)."], + "meta_abstract_types":[ + "settings_XC"] + },{ "meta_name":"simulation_cell", + "meta_type":"type-value", "meta_description":[ "DEPRECATED, use lattice_vectors instead. Holds the lattice vectors (in ", "Cartesian coordinates) of the simulation cell. The last (fastest) index runs ", @@ -4606,8 +4610,8 @@ }], "meta_units":"m" },{ - "meta_type":"type-value", "meta_name":"single_configuration_calculation_converged", + "meta_type":"type-value", "meta_description":[ "Determines whether a *single configuration calculation* in ", "section_single_configuration_calculation is ", @@ -4615,8 +4619,8 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"boolean" },{ - "meta_type":"type-value", "meta_name":"single_configuration_calculation_to_system_ref", + "meta_type":"type-value", "meta_description":[ "Reference to the system (atomic configuration, cell, ...) that is calculated in ", "section_single_configuration_calculation."], @@ -4625,8 +4629,8 @@ "meta_referenced_sections":[ "section_system"] },{ - "meta_type":"type-value", "meta_name":"single_configuration_to_calculation_method_ref", + "meta_type":"type-value", "meta_description":[ "Reference to the method used for the calculation in ", "section_single_configuration_calculation."], @@ -4635,8 +4639,8 @@ "meta_referenced_sections":[ "section_method"] },{ - "meta_type":"type-value", "meta_name":"smearing_kind", + "meta_type":"type-value", "meta_description":[ "Specifies the kind of smearing on the electron occupation used to calculate the ", "free energy (see energy_free)\n", @@ -4657,8 +4661,8 @@ "settings_smearing"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"smearing_width", + "meta_type":"type-value", "meta_description":[ "Specifies the width of the smearing in energy for the electron occupation used ", "to calculate the free energy (see energy_free).\n", @@ -4670,8 +4674,8 @@ "settings_smearing"], "meta_data_type":"float" },{ - "meta_type":"type-value", "meta_name":"source_id", + "meta_type":"type-value", "meta_description":[ "Identifier used in the source of this calculation. This is an uri like string, ", "with a prefix identifying the source. For example `aflow:,", @@ -4680,8 +4684,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"source_link", + "meta_type":"type-value", "meta_description":[ "Link to a webpage describing the object, material,... within the project that ", "calculated this of this calculation. For example a link to aflow lib ", @@ -4690,8 +4694,8 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_type":"type-value", "meta_name":"space_group_number", + "meta_type":"type-value", "meta_description":[ "Specifies the International Union of Crystallography (IUC) number of the 3D ", "space group of this system."], @@ -4700,8 +4704,8 @@ "derived_quantity"], "meta_data_type":"int" },{ - "meta_type":"type-value", "meta_name":"species_projected_dos_energies", + "meta_type":"type-value", "meta_description":[ "Contains the set of discrete energy values for the species-projected density of ", "states (DOS)."], @@ -4712,8 +4716,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"species_projected_dos_energies_normalized", + "meta_type":"type-value", "meta_description":[ "Contains the set of discrete energy values with respect to the top of the ", "valence band for the species-projected density of states (DOS). It is derived ", @@ -4728,8 +4732,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"species_projected_dos_lm", + "meta_type":"type-value", "meta_description":[ "Consists of tuples of $l$ and $m$ values for all given values in the ", "species_projected_dos_values_lm species field.\n", @@ -4747,8 +4751,8 @@ "meta_dimension_fixed":2 }] },{ - "meta_type":"type-value", "meta_name":"species_projected_dos_m_kind", + "meta_type":"type-value", "meta_description":[ "Specifies the kind of the integer numbers $m$ used in species_projected_dos_lm.\n", "\n", @@ -4765,8 +4769,8 @@ "meta_parent_section":"section_species_projected_dos", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"species_projected_dos_species_label", + "meta_type":"type-value", "meta_description":[ "Contains labels of the atomic species for the species-projected density of ", "states (DOS).\n", @@ -4782,8 +4786,8 @@ "meta_dimension_symbolic":"number_of_species" }] },{ - "meta_type":"type-value", "meta_name":"species_projected_dos_values_lm", + "meta_type":"type-value", "meta_description":[ "Holds species-projected density of states (DOS) values, divided into ", "contributions from each $l,m$ channel.\n", @@ -4803,8 +4807,8 @@ "meta_dimension_symbolic":"number_of_species_projected_dos_values" }] },{ - "meta_type":"type-value", "meta_name":"species_projected_dos_values_total", + "meta_type":"type-value", "meta_description":[ "Holds species-projected density of states (DOS) values, summed up over all ", "azimuthal quantum numbers $l$.\n", @@ -4822,8 +4826,8 @@ "meta_dimension_symbolic":"number_of_species_projected_dos_values" }] },{ - "meta_type":"type-value", "meta_name":"spin_s2", + "meta_type":"type-value", "meta_description":[ "Stores the value of the total spin moment operator $S^2$ for the converged ", "wavefunctions calculated with the XC_method. It can be used to calculate the ", @@ -4831,8 +4835,8 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_type":"type-value", "meta_name":"spin_s2_scf_iteration", + "meta_type":"type-value", "meta_description":[ "Stores the value of the total spin moment operator $S^2$ during the ", "self-consistent field (SCF) iterations of the XC_method. It can be used to ", @@ -4843,8 +4847,8 @@ "scf_info"], "meta_data_type":"float" },{ - "meta_type":"type-value", "meta_name":"spin_target_multiplicity", + "meta_type":"type-value", "meta_description":[ "Stores the target (user-imposed) value of the spin multiplicity $M=2S+1$, where ", "$S$ is the total spin. It is an integer number. This value is not necessarily ", @@ -4853,81 +4857,857 @@ "meta_parent_section":"section_method", "meta_data_type":"int" },{ - "meta_type":"type-value", "meta_name":"springer_classification", + "meta_type":"type-value", "meta_description":[ "Contains the classification name of the current material according to Springer ", "Materials"], "meta_parent_section":"section_springer_classification", - "meta_data_type":"string" + "meta_data_type":"string", + "meta_enum":[{ + "meta_enum_value":"pyroelectric", + "meta_enum_description":"-" + },{ + "meta_enum_value":"ferroelectric FE", + "meta_enum_description":"-" + },{ + "meta_enum_value":"antiferroelectric AFE", + "meta_enum_description":"-" + },{ + "meta_enum_value":"polaron conductor", + "meta_enum_description":"-" + },{ + "meta_enum_value":"optically isotropic", + "meta_enum_description":"-" + },{ + "meta_enum_value":"Van Vleck paramagnet", + "meta_enum_description":"-" + },{ + "meta_enum_value":"ferromagnet FM", + "meta_enum_description":"-" + },{ + "meta_enum_value":"antiferromagnet AFM", + "meta_enum_description":"-" + },{ + "meta_enum_value":"superionic conductor", + "meta_enum_description":"-" + },{ + "meta_enum_value":"semimetal", + "meta_enum_description":"-" + },{ + "meta_enum_value":"\u2013", + "meta_enum_description":"-" + },{ + "meta_enum_value":"superconductor", + "meta_enum_description":"-" + },{ + "meta_enum_value":"semiconductor", + "meta_enum_description":"-" + },{ + "meta_enum_value":"helimagnet", + "meta_enum_description":"-" + },{ + "meta_enum_value":"ferroelastic FEL", + "meta_enum_description":"-" + },{ + "meta_enum_value":"charge-density wave state CDW", + "meta_enum_description":"-" + },{ + "meta_enum_value":"ionic conductor", + "meta_enum_description":"-" + },{ + "meta_enum_value":"birefringent", + "meta_enum_description":"-" + },{ + "meta_enum_value":"nonmetal", + "meta_enum_description":"-" + },{ + "meta_enum_value":"mictomagnet", + "meta_enum_description":"-" + },{ + "meta_enum_value":"heavy fermion compound", + "meta_enum_description":"-" + },{ + "meta_enum_value":"Pauli paramagnet", + "meta_enum_description":"-" + },{ + "meta_enum_value":"ferrielectric FiE", + "meta_enum_description":"-" + },{ + "meta_enum_value":"piezoelectric", + "meta_enum_description":"-" + },{ + "meta_enum_value":"hard magnet", + "meta_enum_description":"-" + },{ + "meta_enum_value":"diamagnetic", + "meta_enum_description":"-" + },{ + "meta_enum_value":"high-Tc superconductor", + "meta_enum_description":"-" + },{ + "meta_enum_value":"ferrimagnet FiM", + "meta_enum_description":"-" + },{ + "meta_enum_value":"metal", + "meta_enum_description":"-" + },{ + "meta_enum_value":"intercalation compound", + "meta_enum_description":"-" + },{ + "meta_enum_value":"spin-density wave state SDW", + "meta_enum_description":"-" + },{ + "meta_enum_value":"spin glass", + "meta_enum_description":"-" + },{ + "meta_enum_value":"intermediate valence", + "meta_enum_description":"-" + }] },{ - "meta_type":"type-value", "meta_name":"springer_compound_class", + "meta_type":"type-value", "meta_description":[ "Name of a class of the current compound, as defined in by Springer Materials. 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according to Springer ", "Materials"], "meta_parent_section":"section_springer_material", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"springer_id", + "meta_type":"type-value", "meta_description":[ "Id of the classified material according to Springer ", "Materials"], "meta_parent_section":"section_springer_id", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"springer_number_of_classification_reference_per_material", + "meta_type":"type-value", "meta_description":[ "Number of publications/references using this classification for the current ", "material in the Springer Materials database"], "meta_parent_section":"section_springer_classification", "meta_data_type":"int" },{ - "meta_type":"type-value", "meta_name":"springer_number_of_compound_class_reference_per_material", + "meta_type":"type-value", "meta_description":[ "Number of publications/references using this compound class for the current ", "compound in the Springer Materials database"], "meta_parent_section":"section_springer_compound_class", "meta_data_type":"int" },{ - "meta_type":"type-value", "meta_name":"springer_reference", + "meta_type":"type-value", "meta_description":[ "Contains the information about references related to current material according ", "to Springer Materials"], "meta_parent_section":"section_springer_references", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"springer_space_group_number", + "meta_type":"type-value", "meta_description":[ "Information about the space group number of current material according to ", "Springer Materials"], "meta_parent_section":"section_springer_material", "meta_data_type":"int" },{ - "meta_type":"type-value", "meta_name":"springer_url", + "meta_type":"type-value", "meta_description":[ "Url to the source page in Springer Materials describing the current ", "entry"], "meta_parent_section":"section_springer_id", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"stress_tensor", + "meta_type":"type-value", "meta_description":[ "Stores the final value of the default stress tensor consistent with energy_total ", "and calculated with the method specified in stress_tensor_method.\n", @@ -4946,8 +5726,8 @@ }], "meta_units":"Pa" },{ - "meta_type":"type-value", "meta_name":"stress_tensor_kind", + "meta_type":"type-value", "meta_description":[ "Specifies the method used to compute the stress tensor stored in ", "stress_tensor_value. This is an *alternative* to the stress tensor defined in ", @@ -4959,8 +5739,8 @@ "meta_parent_section":"section_stress_tensor", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"stress_tensor_method", + "meta_type":"type-value", "meta_description":[ "Specifies the method used to calculate stress_tensor for, e.g., molecular ", "dynamics and geometry optimization.\n", @@ -4974,15 +5754,15 @@ "settings_stress_tensor"], "meta_data_type":"string" },{ - "meta_type":"type-abstract", "meta_name":"stress_tensor_type", + "meta_type":"type-abstract", "meta_description":[ "Contains the final value of the default stress tensor (stress_tensor) and/or ", "the value of the stress tensor (stress_tensor_value) of the kind defined in ", "stress_tensor_kind."] },{ - "meta_type":"type-value", "meta_name":"stress_tensor_value", + "meta_type":"type-value", "meta_description":[ "Contains the value of the stress tensor of the kind defined in ", "stress_tensor_kind. This is an *alternative* to the stress tensor defined in ", @@ -5002,8 +5782,8 @@ }], "meta_units":"Pa" },{ - "meta_type":"type-value", "meta_name":"symmetry_method", + "meta_type":"type-value", "meta_description":[ "Identifies the source of the symmetry information contained within this ", "section. If equal to 'spg_normalized' the information comes from a ", @@ -5013,16 +5793,16 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"symmorphic", + "meta_type":"type-value", "meta_description":[ "Is the space group symmorphic? Set to True if all translations are ", "zero."], "meta_parent_section":"section_system", "meta_data_type":"boolean" },{ - "meta_type":"type-value", "meta_name":"system_composition", + "meta_type":"type-value", "meta_description":[ "Composition, i.e. cumulative chemical formula with atoms ordered by decreasing ", "atomic number Z."], @@ -5031,16 +5811,16 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"system_configuration_consistent", + "meta_type":"type-value", "meta_description":"Flag set is the configuration is consistent", "meta_parent_section":"section_system", "meta_abstract_types":[ "derived_quantity"], "meta_data_type":"boolean" },{ - "meta_type":"type-value", "meta_name":"system_name", + "meta_type":"type-value", "meta_description":[ "Specifies the name of the system. This information is provided by the user in ", "some codes and is stored here for debugging or visualization ", @@ -5048,8 +5828,8 @@ "meta_parent_section":"section_system", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"system_reweighted_composition", + "meta_type":"type-value", "meta_description":[ "Composition, i.e. cumulative chemical with atoms ordered by decreasing atomic ", "number Z reweighted so that the sum is close to 100, and values are rounded up, ", @@ -5059,8 +5839,8 @@ "derived_quantity"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"system_to_system_kind", + "meta_type":"type-value", "meta_description":[ "String defining the relationship between the referenced section_system and the ", "present section_system. Often systems are connected for example if a phonon ", @@ -5072,8 +5852,8 @@ "meta_parent_section":"section_system_to_system_refs", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"system_to_system_ref", + "meta_type":"type-value", "meta_description":[ "Reference to another system. The kind of relationship between the present and ", "the referenced section_system is specified by ", @@ -5083,16 +5863,42 @@ "meta_referenced_sections":[ "section_system"] },{ - "meta_type":"type-value", "meta_name":"system_type", + "meta_type":"type-value", "meta_description":"Type of the system ", "meta_parent_section":"section_system", "meta_abstract_types":[ "derived_quantity"], - "meta_data_type":"string" + "meta_data_type":"string", + "meta_enum":[{ + "meta_enum_value":"Polymer", + "meta_enum_description":[ + "systems with one periodic dimension and a minimum thickness along the other ", + "axes"] + },{ + "meta_enum_value":"Atom", + "meta_enum_description":"A single atom" + },{ + "meta_enum_value":"2D", + "meta_enum_description":"systems with two periodic dimensions" + },{ + "meta_enum_value":"Bulk", + "meta_enum_description":"systems with three periodic dimensions" + },{ + "meta_enum_value":"1D", + "meta_enum_description":"systems with one periodic dimension" + },{ + "meta_enum_value":"Molecule / Cluster", + "meta_enum_description":"A system with no periodic dimensions" + },{ + "meta_enum_value":"Surface", + "meta_enum_description":[ + "systems with two periodic dimensions and a minimum thickness along the third ", + "axis"] + }] },{ - "meta_type":"type-value", "meta_name":"thermodynamical_properties_calculation_method", + "meta_type":"type-value", "meta_description":[ "Method used to calculate the thermodynamic quantities.\n", "\n", @@ -5102,8 +5908,8 @@ "meta_parent_section":"section_thermodynamical_properties", "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"thermodynamical_property_heat_capacity_c_v", + "meta_type":"type-value", "meta_description":[ "Stores the heat capacity per cell unit at constant ", "volume."], @@ -5114,8 +5920,8 @@ }], "meta_units":"J*K**(-1)" },{ - "meta_type":"type-value", "meta_name":"thermodynamical_property_temperature", + "meta_type":"type-value", "meta_description":[ "Specifies the temperatures at which properties such as the Helmholtz free ", "energy are calculated."], @@ -5126,8 +5932,8 @@ }], "meta_units":"K" },{ - "meta_type":"type-value", "meta_name":"time_calculation", + "meta_type":"type-value", "meta_description":[ "Stores the wall-clock time needed for a calculation using ", "calculation_method_current. Basically, it tracks the real time that has been ", @@ -5139,22 +5945,22 @@ "meta_repeats":true, "meta_units":"s" },{ - "meta_type":"type-abstract", "meta_name":"time_info", + "meta_type":"type-abstract", "meta_description":[ "Stores information on the date and timings of the calculation. They are useful ", "for, e.g., debugging or visualization purposes."], "meta_abstract_types":[ "accessory_info"] },{ - "meta_type":"type-value", "meta_name":"time_reversal_symmetry", + "meta_type":"type-value", "meta_description":"Is time-reversal symmetry present?", "meta_parent_section":"section_system", "meta_data_type":"boolean" },{ - "meta_type":"type-value", "meta_name":"time_run_cpu1_end", + "meta_type":"type-value", "meta_description":"Stores the end time of the run on CPU 1.", "meta_parent_section":"section_run", "meta_abstract_types":[ @@ -5162,8 +5968,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_run_cpu1_start", + "meta_type":"type-value", "meta_description":"Stores the start time of the run on CPU 1.", "meta_parent_section":"section_run", "meta_abstract_types":[ @@ -5171,8 +5977,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_run_date_end", + "meta_type":"type-value", "meta_description":[ "Stores the end date of the run as time since the *Unix epoch* (00:00:00 UTC on ", "1 January 1970) in seconds. For date and times without a timezone, the default ", @@ -5183,8 +5989,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_run_date_start", + "meta_type":"type-value", "meta_description":[ "Stores the start date of the run as time since the *Unix epoch* (00:00:00 UTC ", "on 1 January 1970) in seconds. For date and times without a timezone, the ", @@ -5195,8 +6001,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_run_wall_end", + "meta_type":"type-value", "meta_description":[ "Stores the internal wall-clock time at the end of the ", "run."], @@ -5206,8 +6012,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_run_wall_start", + "meta_type":"type-value", "meta_description":[ "Stores the internal wall-clock time from the start of the ", "run."], @@ -5217,8 +6023,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_scf_iteration_cpu1_end", + "meta_type":"type-value", "meta_description":[ "Stores the end time of a self-consistent field (SCF) iteration on CPU ", "1."], @@ -5229,8 +6035,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_scf_iteration_cpu1_start", + "meta_type":"type-value", "meta_description":[ "Stores the start time of a self-consistent field (SCF) iteration on CPU ", "1."], @@ -5241,8 +6047,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_scf_iteration_date_end", + "meta_type":"type-value", "meta_description":[ "Stores the end date of a self-consistent field (SCF) iteration as time since ", "the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and ", @@ -5255,323 +6061,83 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_scf_iteration_date_start", + "meta_type":"type-value", "meta_description":[ "Stores the start date of a self-consistent field (SCF) iteration as time since ", "the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and ", "times without a timezone, the default timezone GMT is ", "used."], - "meta_parent_section":"section_scf_iteration", - "meta_abstract_types":[ - "scf_info", - "time_info"], - "meta_data_type":"float", - "meta_units":"s" - },{ - "meta_type":"type-value", - "meta_name":"time_scf_iteration_wall_end", - "meta_description":[ - "Stores the internal wall-clock time at the end of a self-consistent field (SCF) ", - "iteration."], - "meta_parent_section":"section_scf_iteration", - "meta_abstract_types":[ - "scf_info", - "time_info"], - "meta_data_type":"float", - "meta_units":"s" - },{ - "meta_type":"type-value", - "meta_name":"time_scf_iteration_wall_start", - "meta_description":[ - "Stores the internal wall-clock time from the start of a self-consistent field ", - "(SCF) iteration."], - "meta_parent_section":"section_scf_iteration", - "meta_abstract_types":[ - "scf_info", - "time_info"], - "meta_data_type":"float", - "meta_units":"s" - },{ - "meta_type":"type-value", - "meta_name":"time_single_configuration_calculation_cpu1_end", - "meta_description":[ - "Stores the end time of the *single configuration calculation* (see ", - "section_single_configuration_calculation) on CPU ", - "1."], - "meta_parent_section":"section_single_configuration_calculation", - "meta_abstract_types":[ - "time_info"], - "meta_data_type":"float", - "meta_units":"s" - },{ - "meta_type":"type-value", - "meta_name":"time_single_configuration_calculation_cpu1_start", - "meta_description":[ - "Stores the start time of the *single configuration calculation* (see ", - "section_single_configuration_calculation) on CPU ", - "1."], - "meta_parent_section":"section_single_configuration_calculation", - "meta_abstract_types":[ - "time_info"], - "meta_data_type":"float", - "meta_units":"s" - },{ - "meta_type":"type-value", - "meta_name":"time_single_configuration_calculation_date_end", - "meta_description":[ - "Stores the end date of the *single configuration calculation* (see ", - "section_single_configuration_calculation) as time since the *Unix epoch* ", - "(00:00:00 UTC on 1 January 1970) in seconds. For date and times without a ", - "timezone, the default timezone GMT is used."], - "meta_parent_section":"section_single_configuration_calculation", - "meta_abstract_types":[ - "time_info"], - "meta_data_type":"float", - "meta_units":"s" - },{ - "meta_type":"type-value", - "meta_name":"time_single_configuration_calculation_date_start", - "meta_description":[ - "Stores the start date of the *single configuration calculation* (see ", - "section_single_configuration_calculation) as time since the *Unix epoch* ", - "(00:00:00 UTC on 1 January 1970) in seconds. For date and times without a ", - "timezone, the default timezone GMT is used."], - "meta_parent_section":"section_single_configuration_calculation", - "meta_abstract_types":[ - "time_info"], - "meta_data_type":"float", - "meta_units":"s" - },{ - "meta_type":"type-value", - "meta_name":"time_single_configuration_calculation_wall_end", - "meta_description":[ - "Stores the internal wall-clock time at the end of the *single configuration ", - "calculation* (see section_single_configuration_calculation)."], - "meta_parent_section":"section_single_configuration_calculation", - "meta_abstract_types":[ - "time_info"], - "meta_data_type":"float", - "meta_units":"s" - },{ - "meta_type":"type-value", - "meta_name":"time_single_configuration_calculation_wall_start", - "meta_description":[ - "Stores the internal wall-clock time from the start of the *single configuration ", - "calculation* (see section_single_configuration_calculation)."], - "meta_parent_section":"section_single_configuration_calculation", - "meta_abstract_types":[ - "time_info"], - "meta_data_type":"float", - "meta_units":"s" - },{ - "meta_type":"type-value", - "meta_name":"total_charge", - "meta_description":[ - "Provides the total amount of charge of the system in a ", - "run."], - "meta_parent_section":"section_method", - "meta_data_type":"int", - "meta_units":"C" - },{ - "meta_type":"type-value", - "meta_name":"transformation_matrix", - "meta_description":[ - "Matrix $\\mathbf{P}$ that is used to transform the standardized coordinates to ", - "the original coordinates. Together with the vector $\\mathbf{p}$, found in ", - "space_group_3D_origin_shift, the transformation between the standardized ", - "coordinates $\\mathbf{x}_s$ and original coordinates $\\mathbf{x}$ is then given ", - "by $\\mathbf{x}_s = \\mathbf{P} \\mathbf{x} + ", - "\\mathbf{p}$."], - "meta_parent_section":"section_symmetry", - "meta_abstract_types":[ - "derived_quantity"], - "meta_data_type":"float", - "meta_dimension":[{ - "meta_dimension_fixed":3 - },{ - "meta_dimension_fixed":3 - }] - },{ - "meta_type":"type-value", - "meta_name":"van_der_waals_method", - "meta_description":[ - "Describes the Van der Waals method. If skipped or an empty string is used, it ", - "means no Van der Waals correction is applied.\n", - "\n", - "Allowed values are:\n", - "\n", - "| Van der Waals method | Description |\n", - "| --------------------- | ----------------------------------------- |\n", - "| `\"\"` | No Van der Waals correction |\n", - "| `\"TS\"` | A. Tkatchenko and M. Scheffler, [Phys. Rev. Lett. ", - "**102**, 073005 (2009)](http://dx.doi.org/10.1103/PhysRevLett.102.073005) |\n", - "| `\"OBS\"` | F. Ortmann, F. Bechstedt, and W. G. Schmidt, [Phys. ", - "Rev. B **73**, 205101 (2006)](http://dx.doi.org/10.1103/PhysRevB.73.205101) |\n", - "| `\"G06\"` | S. Grimme, [J. Comput. Chem. **27**, 1787 ", - "(2006)](http://dx.doi.org/10.1002/jcc.20495) |\n", - "| `\"JCHS\"` | P. Jurečka, J. Černý, P. Hobza, and D. R. Salahub, ", - "[Journal of Computational Chemistry **28**, 555 ", - "(2007)](http://dx.doi.org/10.1002/jcc.20570) |\n", - "| `\"MDB\"` | Many-body dispersion. A. Tkatchenko, R. A. Di Stasio ", - "Jr, R. Car, and M. Scheffler, [Physical Review Letters **108**, 236402 ", - "(2012)](http://dx.doi.org/10.1103/PhysRevLett.108.236402) and A. Ambrosetti, A. ", - "M. Reilly, R. A. Di Stasio Jr, and A. Tkatchenko, [The Journal of Chemical ", - "Physics **140**, 18A508 (2014)](http://dx.doi.org/10.1063/1.4865104) |\n", - "| `\"XC\"` | The method to calculate the Van der Waals energy uses ", - "a non-local functional which is described in section_XC_functionals. 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In many cases, displacements and number of points are ", - "related to lattice_vectors through: [displacement] * [number of points + N] = ", - "[lattice_vector],where N is 1 for periodic directions and 0 for non-periodic ", - "ones"], - "meta_parent_section":"section_volumetric_data", - "meta_data_type":"float", - "meta_dimension":[{ - "meta_dimension_fixed":3 - },{ - "meta_dimension_fixed":3 - }], - "meta_units":"m" - },{ - "meta_type":"type-value", - "meta_name":"volumetric_data_kind", - "meta_description":[ - "The kind of function, e.g. density, potential_hartree, potential_effective. ", - "The unit of measurement for \"volumetric_data_values\" depends on the kind: ", - "Densities are 1/m^3 and potentials are J/m^3. See [full specification on the ", - "wiki](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/volum", - "etric-data)."], - "meta_parent_section":"section_volumetric_data", - "meta_data_type":"string" - },{ - "meta_type":"type-dimension", - "meta_name":"volumetric_data_multiplicity", - "meta_description":"number of functions stored", - "meta_parent_section":"section_volumetric_data" - },{ - "meta_type":"type-dimension", - "meta_name":"volumetric_data_nx", - "meta_description":"number of points along x axis", - "meta_parent_section":"section_volumetric_data" - },{ - "meta_type":"type-dimension", - "meta_name":"volumetric_data_ny", - "meta_description":"number of points along y axis", - "meta_parent_section":"section_volumetric_data" - },{ - "meta_type":"type-dimension", - "meta_name":"volumetric_data_nz", - "meta_description":"number of points along z axis", - "meta_parent_section":"section_volumetric_data" - },{ - "meta_type":"type-value", - "meta_name":"volumetric_data_origin", - "meta_description":[ - "location of the first grid point; same coordinate system as atom_positions when ", - "applicable."], - "meta_parent_section":"section_volumetric_data", + "meta_parent_section":"section_scf_iteration", + "meta_abstract_types":[ + "scf_info", + "time_info"], "meta_data_type":"float", - "meta_dimension":[{ - "meta_dimension_fixed":3 - }] + "meta_units":"s" },{ + "meta_name":"time_scf_iteration_wall_end", "meta_type":"type-value", - "meta_name":"volumetric_data_values", "meta_description":[ - "Array of shape (multiplicity, nx, ny, nz) containing the values. The units of ", - "these values depend on which kind of data the values represent; see ", - "\"volumetric_data_kind\"."], - "meta_parent_section":"section_volumetric_data", + "Stores the internal wall-clock time at the end of a self-consistent field (SCF) ", + "iteration."], + "meta_parent_section":"section_scf_iteration", + "meta_abstract_types":[ + "scf_info", + "time_info"], "meta_data_type":"float", - "meta_dimension":[{ - "meta_dimension_symbolic":"volumetric_data_multiplicity" - },{ - "meta_dimension_symbolic":"volumetric_data_nx" - },{ - "meta_dimension_symbolic":"volumetric_data_ny" - },{ - "meta_dimension_symbolic":"volumetric_data_nz" - }] + "meta_units":"s" },{ + "meta_name":"time_scf_iteration_wall_start", "meta_type":"type-value", - "meta_name":"wyckoff_letters_original", "meta_description":[ - "Wyckoff letters for atoms in the original ", - "cell."], - "meta_parent_section":"section_original_system", + "Stores the internal wall-clock time from the start of a self-consistent field ", + "(SCF) iteration."], + "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ - "derived_quantity"], - "meta_data_type":"string", - "meta_dimension":[{ - "meta_dimension_symbolic":"number_of_atoms" - }] + "scf_info", + "time_info"], + "meta_data_type":"float", + "meta_units":"s" },{ + "meta_name":"time_single_configuration_calculation_cpu1_end", "meta_type":"type-value", - "meta_name":"wyckoff_letters_primitive", "meta_description":[ - "Wyckoff letters for atoms in the primitive ", - "cell."], - "meta_parent_section":"section_primitive_system", + "Stores the end time of the *single configuration calculation* (see ", + "section_single_configuration_calculation) on CPU ", + "1."], + "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "derived_quantity"], - "meta_data_type":"string", - "meta_dimension":[{ - "meta_dimension_symbolic":"number_of_atoms_primitive" - }] + "time_info"], + "meta_data_type":"float", + "meta_units":"s" },{ + "meta_name":"time_single_configuration_calculation_cpu1_start", "meta_type":"type-value", - "meta_name":"wyckoff_letters_std", "meta_description":[ - "Wyckoff letters for atoms in the standardized ", - "cell."], - "meta_parent_section":"section_std_system", + "Stores the start time of the *single configuration calculation* (see ", + "section_single_configuration_calculation) on CPU ", + "1."], + "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "derived_quantity"], - "meta_data_type":"string", - "meta_dimension":[{ - "meta_dimension_symbolic":"number_of_atoms_std" - }] + "time_info"], + "meta_data_type":"float", + "meta_units":"s" },{ + "meta_name":"time_single_configuration_calculation_date_end", "meta_type":"type-value", - "meta_name":"zero_point_method", "meta_description":[ - "Describes the zero-point vibrations method. If skipped or an empty string is ", - "used, it means no zero-point vibrations correction is ", - "applied."], - "meta_parent_section":"section_single_configuration_calculation", - "meta_data_type":"string" - }] -}one GMT is used."], + "Stores the end date of the *single configuration calculation* (see ", + "section_single_configuration_calculation) as time since the *Unix epoch* ", + "(00:00:00 UTC on 1 January 1970) in seconds. For date and times without a ", + "timezone, the default timezone GMT is used."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "time_info"], "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_single_configuration_calculation_date_start", + "meta_type":"type-value", "meta_description":[ "Stores the start date of the *single configuration calculation* (see ", "section_single_configuration_calculation) as time since the *Unix epoch* ", @@ -5583,8 +6149,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_single_configuration_calculation_wall_end", + "meta_type":"type-value", "meta_description":[ "Stores the internal wall-clock time at the end of the *single configuration ", "calculation* (see section_single_configuration_calculation)."], @@ -5594,8 +6160,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"time_single_configuration_calculation_wall_start", + "meta_type":"type-value", "meta_description":[ "Stores the internal wall-clock time from the start of the *single configuration ", "calculation* (see section_single_configuration_calculation)."], @@ -5605,8 +6171,8 @@ "meta_data_type":"float", "meta_units":"s" },{ - "meta_type":"type-value", "meta_name":"total_charge", + "meta_type":"type-value", "meta_description":[ "Provides the total amount of charge of the system in a ", "run."], @@ -5614,8 +6180,8 @@ "meta_data_type":"int", "meta_units":"C" },{ - "meta_type":"type-value", "meta_name":"transformation_matrix", + "meta_type":"type-value", "meta_description":[ "Matrix $\\mathbf{P}$ that is used to transform the standardized coordinates to ", "the original coordinates. Together with the vector $\\mathbf{p}$, found in ", @@ -5633,8 +6199,8 @@ "meta_dimension_fixed":3 }] },{ + "meta_name":"van_der_waals_method", "meta_type":"type-value", - "meta_name":"van_der_Waals_method", "meta_description":[ "Describes the Van der Waals method. If skipped or an empty string is used, it ", "means no Van der Waals correction is applied.\n", @@ -5666,8 +6232,8 @@ "settings_van_der_Waals"], "meta_data_type":"string" },{ - "meta_type":"type-value", "meta_name":"vibrational_free_energy_at_constant_volume", + "meta_type":"type-value", "meta_description":[ "Holds the vibrational free energy per atom at constant ", "volume."], @@ -5678,8 +6244,8 @@ }], "meta_units":"J" },{ - "meta_type":"type-value", "meta_name":"volumetric_data_displacements", + "meta_type":"type-value", "meta_description":[ "displacement vectors between grid points along each axis; same indexing rules ", "as lattice_vectors. In many cases, displacements and number of points are ", @@ -5695,8 +6261,8 @@ }], "meta_units":"m" },{ - "meta_type":"type-value", "meta_name":"volumetric_data_kind", + "meta_type":"type-value", "meta_description":[ "The kind of function, e.g. density, potential_hartree, potential_effective. ", "The unit of measurement for \"volumetric_data_values\" depends on the kind: ", @@ -5706,28 +6272,28 @@ "meta_parent_section":"section_volumetric_data", "meta_data_type":"string" },{ - "meta_type":"type-dimension", "meta_name":"volumetric_data_multiplicity", + "meta_type":"type-dimension", "meta_description":"number of functions stored", "meta_parent_section":"section_volumetric_data" },{ - "meta_type":"type-dimension", "meta_name":"volumetric_data_nx", + "meta_type":"type-dimension", "meta_description":"number of points along x axis", "meta_parent_section":"section_volumetric_data" },{ - "meta_type":"type-dimension", "meta_name":"volumetric_data_ny", + "meta_type":"type-dimension", "meta_description":"number of points along y axis", "meta_parent_section":"section_volumetric_data" },{ - "meta_type":"type-dimension", "meta_name":"volumetric_data_nz", + "meta_type":"type-dimension", "meta_description":"number of points along z axis", "meta_parent_section":"section_volumetric_data" },{ - "meta_type":"type-value", "meta_name":"volumetric_data_origin", + "meta_type":"type-value", "meta_description":[ "location of the first grid point; same coordinate system as atom_positions when ", "applicable."], @@ -5737,8 +6303,8 @@ "meta_dimension_fixed":3 }] },{ - "meta_type":"type-value", "meta_name":"volumetric_data_values", + "meta_type":"type-value", "meta_description":[ "Array of shape (multiplicity, nx, ny, nz) containing the values. The units of ", "these values depend on which kind of data the values represent; see ", @@ -5755,8 +6321,8 @@ "meta_dimension_symbolic":"volumetric_data_nz" }] },{ - "meta_type":"type-value", "meta_name":"wyckoff_letters_original", + "meta_type":"type-value", "meta_description":[ "Wyckoff letters for atoms in the original ", "cell."], @@ -5768,8 +6334,8 @@ "meta_dimension_symbolic":"number_of_atoms" }] },{ - "meta_type":"type-value", "meta_name":"wyckoff_letters_primitive", + "meta_type":"type-value", "meta_description":[ "Wyckoff letters for atoms in the primitive ", "cell."], @@ -5781,8 +6347,8 @@ "meta_dimension_symbolic":"number_of_atoms_primitive" }] },{ - "meta_type":"type-value", "meta_name":"wyckoff_letters_std", + "meta_type":"type-value", "meta_description":[ "Wyckoff letters for atoms in the standardized ", "cell."], @@ -5794,8 +6360,136 @@ "meta_dimension_symbolic":"number_of_atoms_std" }] },{ + "meta_name":"xc_functional", + "meta_type":"type-value", + "meta_description":[ + "This value describes a DFT exchange-correlation (XC) functional used for ", + "evaluating the energy value stored in energy_XC_functional and related ", + "quantities (e.g., forces).\n", + "\n", + "It is a unique short name obtained by combining the data stored in ", + "section_XC_functionals, more specifically by combining different ", + "XC_functional_name as described in the [XC_functional wiki ", + "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-fu", + "nctional)."], + "meta_parent_section":"section_method", + "meta_abstract_types":[ + "settings_XC_functional", + "settings_physical_parameter", + "derived_quantity"], + "meta_data_type":"string" + },{ + "meta_name":"xc_functional_name", + "meta_type":"type-value", + "meta_description":[ + "Provides the name of one of the exchange and/or correlation (XC) functionals ", + "combined in XC_functional.\n", + "\n", + "The valid unique names that can be used are listed in the [XC_functional wiki ", + "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-fu", + "nctional).\n", + "\n", + "*NOTE*: This value should refer to a correlation, an exchange or an ", + "exchange-correlation functional only."], + "meta_parent_section":"section_XC_functionals", + "meta_abstract_types":[ + "settings_XC_functional", + "settings_physical_parameter"], + "meta_data_type":"string" + },{ + "meta_name":"xc_functional_parameters", + "meta_type":"type-value", + "meta_description":[ + "Contains an associative list of non-default values of the parameters for the ", + "functional declared in XC_functional_name of the section_XC_functionals section.", + "\n", + "\n", + "For example, if a calculations using a hybrid XC functional (e.g., HSE06) ", + "specifies a user-given value of the mixing parameter between exact and GGA ", + "exchange, then this non-default value is stored in this metadata.\n", + "\n", + "The labels and units of these values are defined in the paragraph dedicated to ", + "the specified functional declared in XC_functional_name of the [XC_functional ", + "wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/", + "XC-functional).\n", + "\n", + "If this metadata is not given, the default parameter values for the ", + "XC_functional_name are assumed."], + "meta_parent_section":"section_XC_functionals", + "meta_abstract_types":[ + "settings_XC_functional", + "settings_physical_parameter"], + "meta_data_type":"json" + },{ + "meta_name":"xc_functional_weight", + "meta_type":"type-value", + "meta_description":[ + "Provides the value of the weight for the exchange, correlation, or ", + "exchange-correlation functional declared in XC_functional_name (see ", + "section_XC_functionals).\n", + "\n", + "This weight is used in the linear combination of the different XC functional ", + "names (XC_functional_name) in different section_XC_functionals sections to form ", + "the XC_functional used for evaluating energy_XC_functional and related ", + "quantities.\n", + "\n", + "If not specified then the default is set to ", + "1."], + "meta_parent_section":"section_XC_functionals", + "meta_abstract_types":[ + "settings_XC_functional", + "settings_physical_parameter"], + "meta_data_type":"float" + },{ + "meta_name":"xc_method", + "meta_type":"type-value", + "meta_description":[ + "Describes the exchange correlation (XC) method used for evaluating the XC energy ", + "(energy_XC). Differently from XC_functional, perturbative treatments are also ", + "accounted for, where the string contains the reference to both the perturbative ", + "(e.g., MP2) and the starting point (e.g, Hartree-Fock) XC method defined in the ", + "section section_method.\n", + "\n", + "The value consists of XC_method_current concatenated with the `@` character and ", + "the XC method (XC_method) defined in section_method that is referred to by ", + "method_to_method_ref where method_to_method_kind = ", + "\"starting_point_method\"."], + "meta_parent_section":"section_method", + "meta_abstract_types":[ + "settings_XC", + "derived_quantity"], + "meta_data_type":"string" + },{ + "meta_name":"xc_method_current", "meta_type":"type-value", + "meta_description":[ + "Identifies the exchange correlation (XC) method used for energy_XC and related ", + "quantities in a standardized short form as a string.\n", + "\n", + "It is built by joining the values in the following order using the underscore", + " `_` character: electronic_structure_method, XC_functional, ", + "self_interaction_correction_method, van_der_Waals_method and relativity_method.\n", + "\n", + "If any of the methods listed in the string contain non-standard settings, then ", + "the first 10 characters of the Base64 URL encoding of SHA 512 checksum of a ", + "normalized JSON with all non-redundant non-derived settings_XC are appended to ", + "the the string preceded by an underscore.\n", + "\n", + "With empty strings, the underscore `_` character is skipped.\n", + "\n", + "If the method defined in the section_method section is perturbative, the ", + "XC_method_current contains only the perturbative method, not the starting point ", + "(e.g. the DFT XC functional used as a starting point for a RPA perturbative ", + "calculation). In this case, the string that contains both the perturbative and ", + "starting point method is stored in XC_method."], + "meta_parent_section":"section_method", + "meta_abstract_types":[ + "settings_XC", + "derived_quantity"], + "meta_data_type":"string" + },{ "meta_name":"zero_point_method", + "meta_type":"type-value", "meta_description":[ "Describes the zero-point vibrations method. If skipped or an empty string is ", "used, it means no zero-point vibrations correction is ", @@ -5803,4 +6497,4 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"string" }] -} +} \ No newline at end of file -- GitLab