Exemple #1
0
def atoms_no_pbc():
    ref_atoms = Icosahedron('Ag', 2, 3.82975)
    ref_atoms.calc = EMT()
    atoms = ref_atoms.copy()
    atoms.calc = EMT()
    atoms.rattle(stdev=0.1, seed=7)
    e_unopt = atoms.get_potential_energy()
    assert e_unopt > 7  # it's 7.318 as of writing this test
    return atoms, ref_atoms