""".. _galleryband: Band-structure ============== """ from ase.build import bulk from ase.calculators.test import FreeElectrons atoms = bulk('Cu') band_path = atoms.cell.bandpath('GXWLGK', npoints=200) atoms.calc = FreeElectrons(nvalence=1, kpts=band_path) atoms.get_potential_energy() bs = atoms.calc.band_structure() bs.plot(emin=0, emax=20, filename='cu.png')