from qsnake import Atoms
from qsnake.calculators import Gpaw
atoms = Atoms.from_z_matrix_file("examples/baresmallsilicon.in")
#atoms.plot()
calculator = Gpaw(atoms)
result = calculator.calculate(verbose=True)
print result
from qsnake import Atoms, Atom
from qsnake.calculators import Gpaw
atoms = Atoms([
Atom("O", (0, 0, 0)),
Atom("H", (-1, 0, 0.5)),
Atom("H", (1, 0, 0.5)),
])
calculator = Gpaw(atoms)
result = calculator.calculate(nbands=5, verbose=True)
print result
