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

# Set up lattice
lattice = BodyCenteredCubic(2.8665*Angstrom)

# Define elements
elements = [Iron]

# Define coordinates
fractional_coordinates = [[ 0.,  0.,  0.]]

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

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
    BasisGGAPseudoDojoSO.Iron_Medium,
    ]

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SOGGA.PBE

k_point_sampling = MonkhorstPackGrid(
    na=13,
    nb=13,
    nc=13,
    force_timereversal=False,
    )
numerical_accuracy_parameters = NumericalAccuracyParameters(
    density_mesh_cutoff=120.0*Hartree,
    k_point_sampling=k_point_sampling,
    )

calculator = LCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    )

bulk_configuration.setCalculator(calculator)
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave('gilbert_damping_iron.hdf5', bulk_configuration)

# -------------------------------------------------------------
# Gilbert Damping
# -------------------------------------------------------------
kpoint_grid = MonkhorstPackGrid(
    na=38,
    nb=38,
    nc=38,
    force_timereversal=False,
    )

gilbert_damping = GilbertDamping(
    configuration=bulk_configuration,
    kpoints=kpoint_grid,
    broadenings=numpy.linspace(0.01, 0.1, 11)*eV,
)
nlsave('gilbert_damping_iron.hdf5', gilbert_damping)