d = 1.1 from ase import Atoms box = Atoms(pbc = True) box.set_cell(cell = (4, 4, 4), scale_atoms = False) from ase import Atom box.append(Atom('C', (2, 2, 2))) box.append(Atom('O', (2 + d, 2, 2))) from ase.calculators.jacapo import Jacapo solver = Jacapo('CO.nc', nbands = 10, pw = 300, dw = 300) box.set_calculator(solver) print box.get_potential_energy()
$ python co_in_the_box.py -591.390069819 $