====== 一酸化炭素分子 ======
<code python>
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()

</code>
<code sh>
$ python co_in_the_box.py 
-591.390069819
$ 
</code>

[[seminar:jacapo_sample|目次へもどる]]