"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.",

"dtypeStr":"f",

"name":"band_energies",

"derived":true,

"shape":[

"number_of_spin_channels",

"number_of_k_points_per_segment",

"number_of_eigen_values"

"number_of_band_segment_eigenvalues"

],

"superNames":[

"section_k_band_segment"

...

...

@@ -252,7 +253,7 @@

"shape":[

"number_of_spin_channels",

"number_of_k_points_per_segment",

"number_of_eigen_values"

"number_of_band_segment_eigenvalues"

],

"superNames":[

"section_k_band_segment"

...

...

@@ -278,6 +279,68 @@

"superNames":[

"section_k_band_segment"

]

},{

"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 tensor, with one dimension used for the spin channels, one for the $k$ points for each segment, and one for the eigenvalue sequence.",

"dtypeStr":"f",

"name":"band_energies_normalized",

"derived":true,

"shape":[

"number_of_spin_channels",

"number_of_normalized_k_points_per_segment",

"number_of_normalized_band_segment_eigenvalues"

],

"superNames":[

"section_k_band_segment_normalized"

],

"units":"J"

},{

"description":"Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the normalized electronic energies are given.",

"dtypeStr":"f",

"name":"band_k_points_normalized",

"derived":true,

"shape":[

"number_of_normalized_k_points_per_segment",

3

],

"superNames":[

"section_k_band_segment_normalized"

]

},{

"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 band_energies",

"dtypeStr":"f",

"name":"band_occupations_normalized",

"derived":true,

"shape":[

"number_of_spin_channels",

"number_of_normalized_k_points_per_segment",

"number_of_normalized_band_segment_eigenvalues"

],

"superNames":[

"section_normalized_k_band_segment"

]

},{

"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_normalized",

"dtypeStr":"C",

"derived":true,

"name":"band_segm_labels_normalized",

"shape":[

2

],

"superNames":[

"section_k_band_segment_normalized"

]

},{

"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 conventional symbols (e.g., Gamma, K, L) of the same points are given in band_segm_labels",

"dtypeStr":"f",

"derived":true,

"name":"band_segm_start_end_normalized",

"shape":[

2,

3

],

"superNames":[

"section_k_band_segment_normalized"

]

},{

"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 current section_basis_set_atom_centered.",

"dtypeStr":"i",

...

...

@@ -1785,6 +1848,24 @@

"superNames":[

"section_eigenvalues"

]

},{

"description":"Number of eigenvalues in a band segment.",

"description":"Dimension of the user-defined quantity defined by frame_sequence_user_quantity_name and monitored in a sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). Dedicated metadata are created for the conserved energy-like quantity (frame_sequence_conserved_quantity), the kinetic and potential energies (frame_sequence_kinetic_energy and frame_sequence_potential_energy), the instantaneous temperature (frame_sequence_temperature) and the pressure (frame_sequence_pressure), monitored along a sequence of frames. This section bundles other quantities that are monitored along a sequence of frames.",

"dtypeStr":"i",

...

...

@@ -1830,6 +1911,15 @@

"superNames":[

"section_k_band_segment"

]

},{

"description":"Number of $k$ points in the segment of the normalized band structure.",

"description":"Number of different *kinds* of radial basis functions in this section_basis_set_atom_centered. Specifically, basis functions with the same $n$ and $l$ quantum numbers are grouped in sets. Each set counts as one *kind*.",

"dtypeStr":"i",

...

...

@@ -2309,6 +2399,24 @@

"superNames":[

"section_k_band"

]

},{

"description":"Section collecting the information on a normalized $k$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues. The band structres 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.",

"kindStr":"type_section",

"derived":true,

"name":"section_k_band_segment_normalized",

"repeats":true,

"superNames":[

"section_k_band_normalized"

]

},{

"description":"Section collecting the information on a normalized $k$-band (electronic band structure) evaluation. This section stores band structures along one-dimensional pathways in the $k$ (reciprocal) space, which are stored in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues.",

"kindStr":"type_section",

"name":"section_k_band_normalized",

"derived":true,

"repeats":true,

"superNames":[

"section_single_configuration_calculation"

]

},{

"description":"Section collecting the information on a $k$-band (electronic band structure) evaluation. This section stores band structures along one-dimensional pathways in the $k$ (reciprocal) space, which are stored in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues.",