to calculation_method_kind

extended description of section_k_band, band_energies, band_k_points,
band_segm_labels, section_dos, dos_values, and dos_energies to include
vibrational calculations

section_thermodynamical_properties to section_frame_sequence

first index selects cell vector

In metals, or when smearing is applied to occupations:
energy_reference_fermi             - Fermi energy

In insulators or finite systems:
energy_reference_highest_occupied  - HOMO energy
energy_reference_lowest_unoccupied - LUMO energy

introduce section_k_band_segment to allow for non uniform band segments.
Castep for example allows different segments to have a different number
of points.