"""CO dimer in a box."""

import os
from Dacapo import Dacapo
from ASE import Atom, ListOfAtoms

atoms = ListOfAtoms([Atom('C', (2, 2, 2),magmom=1.),
                     Atom('O', (3.6, 2, 2),magmom=1,)],
                     cell=(5,3,3), periodic=1)

calc = Dacapo(planewavecutoff=350,    # in eV
	      nbands=6,              # 5 extra empty bands
              spinpol=False,
	      out='CO_in_a_box.nc', 
              txtout='CO_in_a_box.txt')

atoms.SetCalculator(calc)
calc.SetNetCDFEntry('ConvergenceControl',att='MaxNumberOfSteps',value=3)
energy = atoms.GetPotentialEnergy()