# Set up a graphene crystal
bulk_configuration = BulkConfiguration(
    bravais_lattice=Hexagonal(2.4612*Angstrom, 6.709*Angstrom),
    elements=[Carbon, Carbon],
    cartesian_coordinates=[[ 0.        ,  0.        ,  0.        ],
                         [ 1.2306    ,  0.71050145,  0.        ]]*Angstrom
    )

# setup slater-koster calculator with hotbit parameters

basis_set = HotbitDirectory("hotbit/standard")

pair_potentials = HotbitDirectory("hotbit/standard")

numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=(4, 4, 1) )

calculator = SlaterKosterCalculator(
    basis_set=basis_set,
    pair_potentials=pair_potentials,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    )

initial_velocity = MaxwellBoltzmannDistribution(
        temperature=1000.0*Kelvin
    )

method = VelocityVerlet(
        time_step=1.0*femtoSecond,
        initial_velocity=initial_velocity
    )

molecular_dynamics = MolecularDynamics(
        bulk_configuration,
        constraints=[],
        log_filename='trajectory.nc',
        steps=50,
        log_interval=1,
        method=method
    )