diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json index 429e3a27e795d811571680c1ffb34df2b9c99969..3def2c1555aa90e9e5c332d8bce6c2a87b7ec9fb 100644 --- a/meta_info/nomad_meta_info/public.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json @@ -244,7 +244,7 @@ }, { "derived": true, - "description": "$k$-dependent energies of the electronic band segment (electronic band structure). This is a third-order tensor, with one dimension used for the spin channels, one for the $k$ points for each segment, and one for the eigenvalue sequence.", + "description": "$k$-dependent or $q$-dependent energies of the electronic or vibrational band segment (electronic/vibrational band structure). This is a third-order tensor, with one dimension used for the spin channels (1 in case of a vibrational band structure), one for the $k$ or $q$ points for each segment, and one for the eigenvalue sequence.", "dtypeStr": "f", "name": "band_energies", "shape": [ @@ -273,7 +273,7 @@ "units": "J" }, { - "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.", + "description": "Fractional coordinates of the $k$ or $q$ points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.", "dtypeStr": "f", "name": "band_k_points", "shape": [ @@ -325,7 +325,7 @@ ] }, { - "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. The coordinates (fractional, in the reciprocal space) of the start and end points for each segment are given in band_segm_start_end", + "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., Gamma, K, L. The coordinates (fractional, in the reciprocal space) of the start and end points for each segment are given in band_segm_start_end", "dtypeStr": "C", "name": "band_segm_labels", "shape": [ @@ -511,7 +511,7 @@ ] }, { - "description": "Kind of method in calculation_method_current.\n\nAccepted values are:\n\n- absolute\n- perturbative.", + "description": "Kind of method in calculation_method_current.\n\nAccepted values are:\n\n- absolute\n- perturbative\n- phononic.", "dtypeStr": "C", "name": "calculation_method_kind", "repeats": false, @@ -583,7 +583,7 @@ "superNames": [] }, { - "description": "Array containing the set of discrete energy values for the density (electronic-energy) of states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial density of states.", + "description": "Array containing the set of discrete energy values for the density (electronic-energy or vibrational energy) of states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial density of states.", "dtypeStr": "f", "name": "dos_energies", "shape": [ @@ -650,7 +650,7 @@ ] }, { - "description": "Values (number of states for a given energy, the set of discrete energy values is given in dos_energies) of density (electronic-energy) of states.", + "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) of states.", "dtypeStr": "f", "name": "dos_values", "shape": [ @@ -2657,7 +2657,7 @@ ] }, { - "description": "Section collecting information of a (electronic-energy) density of states (DOS) evaluation.", + "description": "Section collecting information of a (electronic-energy or vibrational-energy) density of states (DOS) evaluation.", "kindStr": "type_section", "name": "section_dos", "repeats": true, @@ -2715,7 +2715,7 @@ ] }, { - "description": "This section stores information on a $k$-band (electronic band structure) evaluation along one-dimensional pathways in the $k$ (reciprocal) space given in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, can be found in the section_eigenvalues section.", + "description": "This section stores information on a $k$-band (electronic or vibrational band structure) evaluation along one-dimensional pathways in the $k$ or $q$ (reciprocal) space given in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, can be found in the section_eigenvalues section.", "kindStr": "type_section", "name": "section_k_band", "repeats": true, @@ -2734,7 +2734,7 @@ ] }, { - "description": "Section collecting the information on a $k$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space.\n\nEigenvalues calculated at the actual $k$-mesh used for energy_total evaluations are defined in section_eigenvalues and the band structures are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ points for the segment (given in number_of_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.", + "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 $q$ (reciprocal) space.\n\nEigenvalues calculated at the actual $k$-mesh used for energy_total evaluations are defined in section_eigenvalues and the band structures are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ or $q$ points for the segment (given in number_of_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ or $q$ point. The values of the $k$ or $q$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ or $q$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.", "kindStr": "type_section", "name": "section_k_band_segment", "repeats": true,