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

# Set up lattice
lattice = FaceCenteredCubic(4.07825*Angstrom)

# Define elements
elements = [Gold]

# 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
#----------------------------------------

GoldBasis = OpenMXBasisSet(
    element=PeriodicTable.Gold,
    filename="openmx/pao/Au7.0.pao.zip",
    atomic_species="s2p2d2f1",
    pseudopotential=NormConservingPseudoPotential("normconserving/upf2/Au_PBE13.upf.zip"),
    )

basis_set = [
    GoldBasis,
    ]

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

numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=(9, 9, 9),
    density_mesh_cutoff=300.0*Hartree,
    )

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('gold_sgga.nc', bulk_configuration)