# -*- coding: utf-8 -*-
# -------------------------------------------------------------
# Bulk Configuration
# -------------------------------------------------------------

# Set up lattice
lattice = FaceCenteredCubic(4.348*Angstrom)

# Define elements
elements = [Silicon, Carbon]

# 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
# -------------------------------------------------------------
#----------------------------------------
# PAW Data Set
#----------------------------------------
basis_set = [
    PAWPBESuggested.Carbon,
    PAWPBESuggested.Silicon,
    ]

k_point_sampling = KpointDensity(
    density_a=4.0*Angstrom,
    )
numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=k_point_sampling,
    )

iteration_control_parameters = IterationControlParameters(
    damping_factor=0.2,
    number_of_history_steps=5,
    )

calculator = PlaneWaveCalculator(
    basis_set=basis_set,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    iteration_control_parameters=iteration_control_parameters,
    )

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

# -------------------------------------------------------------
# All Electron Density
# -------------------------------------------------------------
all_electron_density = AllElectronDensity(
    configuration=bulk_configuration,
    grid_sampling=5000*Hartree,
    )
nlsave('SiC_all_electron_density.hdf5', all_electron_density)