# -------------------------------------------------------------
# Bulk Configuration
# -------------------------------------------------------------

# Set up lattice
vector_a = [1.3325, -2.30795770109, 0.0]*Angstrom
vector_b = [1.3325, 2.30795770109, 0.0]*Angstrom
vector_c = [0.0, 0.0, 4.947]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
elements = [Zinc, Zinc]

# Define coordinates
fractional_coordinates = [[ 0.333333329801,  0.666666670199,  0.25          ],
                          [ 0.666666670199,  0.333333329801,  0.75          ]]

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = DFTBDirectory("cp2k/scc/")

#----------------------------------------
# Pair Potentials
#----------------------------------------
pair_potentials = DFTBDirectory("cp2k/scc/")

k_point_sampling = MonkhorstPackGrid(
    na=7,
    nb=7,
    nc=7,
    )
numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=k_point_sampling,
    )

iteration_control_parameters = IterationControlParameters()

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

bulk_configuration.setCalculator(calculator)
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave('electrode.nc', bulk_configuration)