# -------------------------------------------------------------
# Bulk Configuration
# -------------------------------------------------------------
bulk_configuration = nlread('gold_sgga.nc', BulkConfiguration)[0]
 
# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------

# Use the special noncollinear mixing scheme
iteration_control_parameters = IterationControlParameters(
    algorithm=PulayMixer(noncollinear_mixing=True)
    )

# Get the calculator and modify it for spin-orbit GGA
calculator = bulk_configuration.calculator()
calculator = calculator(
    exchange_correlation = SOGGA.PBE,
    iteration_control_parameters = iteration_control_parameters
    )

# Setup the initial state from the GGA calculation
bulk_configuration.setCalculator(
    calculator,
    initial_state = bulk_configuration
    )
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave('gold_sogga.nc', bulk_configuration)

# -------------------------------------------------------------
# Bandstructure
# -------------------------------------------------------------
bandstructure = Bandstructure(
    configuration=bulk_configuration,
    route=['G', 'X', 'W', 'L', 'G', 'K'],
    points_per_segment=101,
    bands_above_fermi_level=All
    )
nlsave('gold_sogga.nc', bandstructure)