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

# Set up lattice
lattice = FaceCenteredCubic(5.6574*Angstrom)

# Define elements
elements = [Germanium, Germanium]

# Define coordinates
fractional_coordinates = [[ 0.  ,  0.  ,  0.  ],
                          [ 0.25,  0.25,  0.25]]

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

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = FHIaimsBasisSet()
species_bases = [
    FHIaimsBasisSetSpecies(Germanium, Light, 1),
    ]
basis_set.setAndCheckSpeciesBasis(species_bases)

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = FHIaims_Hybrid_HSE06
exchange_correlation._setShortName("FHIaims_Hybrid_HSE06")

numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=(9, 9, 9),
    )

iteration_control_parameters = IterationControlParameters(
    damping_factor=0.6,
    )

#----------------------------------------
# FHI-aims Parameters
#----------------------------------------
fhiaims_parameters = FHIaimsParameters()
fhiaims_parameters.addControlKeywordValuePair("sc_accuracy_eev","0.001")
fhiaims_parameters.addControlKeywordValuePair("charge","0")
fhiaims_parameters.addControlKeywordValuePair("sc_accuracy_etot","1e-06")
fhiaims_parameters.addControlKeywordValuePair("sc_accuracy_rho","1e-05")
fhiaims_parameters.addControlKeywordValuePair("occupation_type","gaussian 0.000001")

#----------------------------------------
# Working Directory
#----------------------------------------
working_directory = '.'

#----------------------------------------
# FHI-aims calculator
#----------------------------------------
calculator = FHIaimsCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    iteration_control_parameters=iteration_control_parameters,
    fhiaims_parameters=fhiaims_parameters,
    working_directory=working_directory,
    )

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

# -------------------------------------------------------------
# Bandstructure
# -------------------------------------------------------------
bandstructure = Bandstructure(
    configuration=bulk_configuration,
    route=['X', 'G', 'L'],
    points_per_segment=51,
    bands_above_fermi_level=All
    )
nlsave('germanium.nc', bandstructure)