# ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [11.2906, 0.0, 0.0]*Angstrom vector_b = [0.0, 11.2906, 0.0]*Angstrom vector_c = [0.0, 0.0, 11.2906]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Gallium, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic, Arsenic] # Define coordinates fractional_coordinates = [[ 0. , 0. , 0. ], [ 0. , 0. , 0.500743981719], [ 0. , 0.500743981719, 0. ], [ 0. , 0.500743981719, 0.500743981719], [ 0.500743981719, 0. , 0. ], [ 0.500743981719, 0. , 0.500743981719], [ 0.500743981719, 0.500743981719, 0. ], [ 0.500743981719, 0.500743981719, 0.500743981719], [ 0.12518599543 , 0.12518599543 , 0.12518599543 ], [ 0.12518599543 , 0.12518599543 , 0.625929977149], [ 0.12518599543 , 0.625929977149, 0.12518599543 ], [ 0.12518599543 , 0.625929977149, 0.625929977149], [ 0.625929977149, 0.12518599543 , 0.12518599543 ], [ 0.625929977149, 0.12518599543 , 0.625929977149], [ 0.625929977149, 0.625929977149, 0.12518599543 ], [ 0.625929977149, 0.625929977149, 0.625929977149], [ 0.25037199086 , 0.25037199086 , 0. ], [ 0.25037199086 , 0.25037199086 , 0.500743981719], [ 0.25037199086 , 0.751115972579, 0. ], [ 0.25037199086 , 0.751115972579, 0.500743981719], [ 0.751115972579, 0.25037199086 , 0. ], [ 0.751115972579, 0.25037199086 , 0.500743981719], [ 0.751115972579, 0.751115972579, 0. ], [ 0.751115972579, 0.751115972579, 0.500743981719], [ 0.375557986289, 0.375557986289, 0.12518599543 ], [ 0.375557986289, 0.375557986289, 0.625929977149], [ 0.375557986289, 0.876301968009, 0.12518599543 ], [ 0.375557986289, 0.876301968009, 0.625929977149], [ 0.876301968009, 0.375557986289, 0.12518599543 ], [ 0.876301968009, 0.375557986289, 0.625929977149], [ 0.876301968009, 0.876301968009, 0.12518599543 ], [ 0.876301968009, 0.876301968009, 0.625929977149], [ 0.25037199086 , 0. , 0.25037199086 ], [ 0.25037199086 , 0. , 0.751115972579], [ 0.25037199086 , 0.500743981719, 0.25037199086 ], [ 0.25037199086 , 0.500743981719, 0.751115972579], [ 0.751115972579, 0. , 0.25037199086 ], [ 0.751115972579, 0. , 0.751115972579], [ 0.751115972579, 0.500743981719, 0.25037199086 ], [ 0.751115972579, 0.500743981719, 0.751115972579], [ 0.375557986289, 0.12518599543 , 0.375557986289], [ 0.375557986289, 0.12518599543 , 0.876301968009], [ 0.375557986289, 0.625929977149, 0.375557986289], [ 0.375557986289, 0.625929977149, 0.876301968009], [ 0.876301968009, 0.12518599543 , 0.375557986289], [ 0.876301968009, 0.12518599543 , 0.876301968009], [ 0.876301968009, 0.625929977149, 0.375557986289], [ 0.876301968009, 0.625929977149, 0.876301968009], [ 0. , 0.25037199086 , 0.25037199086 ], [ 0. , 0.25037199086 , 0.751115972579], [ 0. , 0.751115972579, 0.25037199086 ], [ 0. , 0.751115972579, 0.751115972579], [ 0.500743981719, 0.25037199086 , 0.25037199086 ], [ 0.500743981719, 0.25037199086 , 0.751115972579], [ 0.500743981719, 0.751115972579, 0.25037199086 ], [ 0.500743981719, 0.751115972579, 0.751115972579], [ 0.12518599543 , 0.375557986289, 0.375557986289], [ 0.12518599543 , 0.375557986289, 0.876301968009], [ 0.12518599543 , 0.876301968009, 0.375557986289], [ 0.12518599543 , 0.876301968009, 0.876301968009], [ 0.625929977149, 0.375557986289, 0.375557986289], [ 0.625929977149, 0.375557986289, 0.876301968009], [ 0.625929977149, 0.876301968009, 0.375557986289], [ 0.625929977149, 0.876301968009, 0.876301968009]] # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- #---------------------------------------- # Basis Set #---------------------------------------- basis_set = [ GGABasis.Gallium_DoubleZetaPolarized, GGABasis.Arsenic_DoubleZetaPolarized, ] #---------------------------------------- # Exchange-Correlation #---------------------------------------- exchange_correlation = GGA.PBES k_point_sampling = MonkhorstPackGrid( na=4, nb=4, nc=4, ) numerical_accuracy_parameters = NumericalAccuracyParameters( 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('big-bulk-GaAs.nc', bulk_configuration) # ------------------------------------------------------------- # Density Of States # ------------------------------------------------------------- density_of_states = DensityOfStates( configuration=bulk_configuration, kpoints=MonkhorstPackGrid(8,8,8), energy_zero_parameter=FermiLevel, bands_above_fermi_level=None, ) nlsave('big-bulk-GaAs.nc', density_of_states) nlprint(density_of_states) # ------------------------------------------------------------- # Total Energy # ------------------------------------------------------------- total_energy = TotalEnergy(bulk_configuration) nlsave('big-bulk-GaAs.nc', total_energy) nlprint(total_energy)