basis_lattice_file
Syntax
basis_lattice_file = '../structure/basis.in'
- Meaning
Path to
basis.in, the file that maps atoms in the MD supercell to the primitive-cell basis used by pySED. pySED needs this mapping to connect the trajectory atoms with commensurate q-points.- Default
basis.in.- Notes
The file maps each atom id to a unit-cell index, basis index, and mass. It is required for q-point construction and SED projection.