5.52.1. extras.symmetry.symmetrize

eminus.extras.symmetry.symmetrize(atoms, space_group=False, time_reversal=True)[source]

Symmetrize k-points of an Atoms object.

Reference: WIREs Comput. Mol. Sci. 8, e1340.

Parameters:

atoms – Atoms object.

Keyword Arguments:
  • space_group – Whether to consider space group symmetry.

  • time_reversal – Whether to consider time reversal symmetry.