#!/usr/bin/env python
from ase import *
from gpaw import GPAW
from gpaw.test import equal
from gpaw import KohnShamConvergenceError

a = 6
b = a / 2
mol = Atoms([Atom('O',(b, b, 0.1219 + b)),
             Atom('H',(b, 0.7633 + b, -0.4876 + b)),
             Atom('H',(b, -0.7633 + b, -0.4876 + b))],
            pbc=False, cell=[a, a, a])
calc = GPAW(nbands=8, h=0.2, mode='fd', 
            parsize_bands=4, # XXX
            #convergence=dict(eigenstates=1.,
            #                 density=1.,
            #                 energy=1.),
            maxiter=1, 
            basis='dzp', width=0.01)

mol.set_calculator(calc)

try:
    e = mol.get_potential_energy()
except KohnShamConvergenceError:
    pass