# creates: cu.png from ase.build import bulk from ase.calculators.test import FreeElectrons a = bulk('Cu') a.calc = FreeElectrons(nvalence=1, kpts={'path': 'GXWLGK', 'npoints': 200}) a.get_potential_energy() bs = a.calc.band_structure() bs.plot(emin=0, emax=20, filename='cu.png')