def test_graphene():
    from ase import Atoms
    from ase.calculators.crystal import CRYSTAL

    with open('basis', 'w') as fd:
        fd.write("""6 4
    0 0 6 2.0 1.0
     3048.0 0.001826
     456.4 0.01406
     103.7 0.06876
     29.23 0.2304
     9.349 0.4685
     3.189 0.3628
    0 1 2 4.0 1.0
     3.665 -0.3959 0.2365
     0.7705 1.216 0.8606
    0 1 1 0.0 1.0
     0.26 1.0 1.0 
    0 3 1 0.0 1.0
     0.8 1.0
    """)


    geom = Atoms('C2',
                 cell=[[0.21680326E+01, -0.12517142E+01, 0.000000000E+00],
                       [0.00000000E+00, 0.25034284E+01, 0.000000000E+00],
                       [0.00000000E+00, 0.00000000E+00, 0.50000000E+03]],
                 positions=[(-0.722677550504, -1.251714234963, 0.),
                            (-1.445355101009, 0., 0.)],
                 pbc=[True, True, False])

    geom.calc = CRYSTAL(
        label='graphene',
        guess=True,
        xc='PBE',
        kpts=(1, 1, 1),
        otherkeys=['scfdir', 'anderson',
                   ['maxcycles', '500'],
                   ['toldee', '6'],
                   ['tolinteg', '7 7 7 7 14'],
                   ['fmixing', '95']])

    final_energy = geom.get_potential_energy()
    assert abs(final_energy + 2063.13266758) < 1.0