Rowan computes electronic band structures for periodic structures. The calculation proceeds in two steps: first a self-consistent field (SCF) calculation on a Monkhorst–Pack k-point grid to converge the charge density, then a non-self-consistent calculation along an explicit high-symmetry k-point path.
The returned result includes k-point distances, eigenvalues, high-symmetry point labels, and a total density of states aligned to the same energy axis.
The path through reciprocal space depends on the dimensionality of the system.
For 3D crystals, Rowan classifies the lattice and builds the standardized primitive cell using the Setyawan–Curtarolo convention, then samples the high-symmetry path from the Hinuma–Pizzi–Kumagai–Oba–Tanaka (HPKOT) point and path data.
For 2D systems, Rowan classifies the in-plane lattice into one of the five 2D Bravais types and samples a Bradley–Cracknell (1972) high-symmetry path within the periodic plane, holding the out-of-plane direction at k = 0.
For 1D systems, Rowan samples a single Γ→X segment along the periodic axis, from the zone center to the zone boundary, holding the non-periodic directions at k = 0.