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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
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