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def test_bulk():
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
""")
a0 = 5.43
bulk = Atoms('Si2', [(0, 0, 0),
(0.25, 0.25, 0.25)],
pbc=True)
b = a0 / 2
bulk.set_cell([(0, b, b),
(b, 0, b),
(b, b, 0)], scale_atoms=True)
bulk.calc = CRYSTAL(
label='Si2',
guess=True,
basis='sto-3g',
xc='PBE',
kpts=(2, 2, 2),
otherkeys=['scfdir', 'anderson',
['maxcycles', '500'],
['toldee', '6'],
['tolinteg', '7 7 7 7 14'],
['fmixing', '50']])
final_energy = bulk.get_potential_energy()
assert abs(final_energy + 15564.787949) < 1.0
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