Brillouin zone meshes
Spglib.BrillouinZoneMesh
— TypeBrillouinZoneMesh(mesh, is_shift, ir_mapping_table, grid_address)
Represent the Brillouin zone mesh for searching (irreducible) reciprocal grid points from uniform mesh grid points specified by mesh
and is_shift
.
Reciprocal primitive vectors are divided by the number stored in mesh
with $(0, 0, 0)$-centering. The center of grid mesh is shifted half of a grid spacing along the corresponding reciprocal axis by setting 1
or true
to each is_shift
element. If 0
or false
is set to each is_shift
element, there is no shift. This limitation of shifting enables the irreducible k-point search to be significantly faster when the mesh is very dense.
The reducible uniform grid points are stored in fractional coordinates as grid_address
. A map between reducible and irreducible points is stored as ir_mapping_table
in the indices of grid_address
.
The mapping table's indices start from 1
, not 0
as in Python or C.