# -*- coding: utf-8 -*- # ------------------------------------------------------------- # Two-probe Configuration # ------------------------------------------------------------- # ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [14.7001670461, 0.0, 0.0]*Angstrom vector_b = [0.0, 14.7001670461, 0.0]*Angstrom vector_c = [0.0, 0.0, 7.1043]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon] # Define coordinates left_electrode_coordinates = [[ 7.350083523047, 5. , 0.355215 ], [ 5.314851491073, 6.175041761524, 0.355215 ], [ 9.385315555021, 6.175041761524, 0.355215 ], [ 5.314851491073, 8.525125284571, 0.355215 ], [ 9.385315555021, 8.525125284571, 0.355215 ], [ 7.350083523047, 9.700167046094, 0.355215 ], [ 6.175041761524, 5.314851491073, 1.065645 ], [ 8.525125284571, 5.314851491073, 1.065645 ], [ 5. , 7.350083523047, 1.065645 ], [ 9.700167046094, 7.350083523047, 1.065645 ], [ 6.175041761524, 9.385315555021, 1.065645 ], [ 8.525125284571, 9.385315555021, 1.065645 ], [ 6.175041761524, 5.314851491073, 2.486505 ], [ 8.525125284571, 5.314851491073, 2.486505 ], [ 5. , 7.350083523047, 2.486505 ], [ 9.700167046094, 7.350083523047, 2.486505 ], [ 6.175041761524, 9.385315555021, 2.486505 ], [ 8.525125284571, 9.385315555021, 2.486505 ], [ 7.350083523047, 5. , 3.196935 ], [ 5.314851491073, 6.175041761524, 3.196935 ], [ 9.385315555021, 6.175041761524, 3.196935 ], [ 5.314851491073, 8.525125284571, 3.196935 ], [ 9.385315555021, 8.525125284571, 3.196935 ], [ 7.350083523047, 9.700167046094, 3.196935 ], [ 7.350083523047, 5. , 4.617795 ], [ 5.314851491073, 6.175041761524, 4.617795 ], [ 9.385315555021, 6.175041761524, 4.617795 ], [ 5.314851491073, 8.525125284571, 4.617795 ], [ 9.385315555021, 8.525125284571, 4.617795 ], [ 7.350083523047, 9.700167046094, 4.617795 ], [ 6.175041761524, 5.314851491073, 5.328225 ], [ 8.525125284571, 5.314851491073, 5.328225 ], [ 5. , 7.350083523047, 5.328225 ], [ 9.700167046094, 7.350083523047, 5.328225 ], [ 6.175041761524, 9.385315555021, 5.328225 ], [ 8.525125284571, 9.385315555021, 5.328225 ], [ 6.175041761524, 5.314851491073, 6.749085 ], [ 8.525125284571, 5.314851491073, 6.749085 ], [ 5. , 7.350083523047, 6.749085 ], [ 9.700167046094, 7.350083523047, 6.749085 ], [ 6.175041761524, 9.385315555021, 6.749085 ], [ 8.525125284571, 9.385315555021, 6.749085 ]]*Angstrom # Set up configuration left_electrode = BulkConfiguration( bravais_lattice=left_electrode_lattice, elements=left_electrode_elements, cartesian_coordinates=left_electrode_coordinates ) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [14.7001670461, 0.0, 0.0]*Angstrom vector_b = [0.0, 14.7001670461, 0.0]*Angstrom vector_c = [0.0, 0.0, 7.1043]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon] # Define coordinates right_electrode_coordinates = [[ 6.175041761524, 5.314851491073, 0.355215 ], [ 8.525125284571, 5.314851491073, 0.355215 ], [ 5. , 7.350083523047, 0.355215 ], [ 9.700167046094, 7.350083523047, 0.355215 ], [ 6.175041761524, 9.385315555021, 0.355215 ], [ 8.525125284571, 9.385315555021, 0.355215 ], [ 6.175041761524, 5.314851491073, 1.776075 ], [ 8.525125284571, 5.314851491073, 1.776075 ], [ 5. , 7.350083523047, 1.776075 ], [ 9.700167046094, 7.350083523047, 1.776075 ], [ 6.175041761524, 9.385315555021, 1.776075 ], [ 8.525125284571, 9.385315555021, 1.776075 ], [ 7.350083523047, 5. , 2.486505 ], [ 5.314851491073, 6.175041761524, 2.486505 ], [ 9.385315555021, 6.175041761524, 2.486505 ], [ 5.314851491073, 8.525125284571, 2.486505 ], [ 9.385315555021, 8.525125284571, 2.486505 ], [ 7.350083523047, 9.700167046094, 2.486505 ], [ 7.350083523047, 5. , 3.907365 ], [ 5.314851491073, 6.175041761524, 3.907365 ], [ 9.385315555021, 6.175041761524, 3.907365 ], [ 5.314851491073, 8.525125284571, 3.907365 ], [ 9.385315555021, 8.525125284571, 3.907365 ], [ 7.350083523047, 9.700167046094, 3.907365 ], [ 6.175041761524, 5.314851491073, 4.617795 ], [ 8.525125284571, 5.314851491073, 4.617795 ], [ 5. , 7.350083523047, 4.617795 ], [ 9.700167046094, 7.350083523047, 4.617795 ], [ 6.175041761524, 9.385315555021, 4.617795 ], [ 8.525125284571, 9.385315555021, 4.617795 ], [ 6.175041761524, 5.314851491073, 6.038655 ], [ 8.525125284571, 5.314851491073, 6.038655 ], [ 5. , 7.350083523047, 6.038655 ], [ 9.700167046094, 7.350083523047, 6.038655 ], [ 6.175041761524, 9.385315555021, 6.038655 ], [ 8.525125284571, 9.385315555021, 6.038655 ], [ 7.350083523047, 5. , 6.749085 ], [ 5.314851491073, 6.175041761524, 6.749085 ], [ 9.385315555021, 6.175041761524, 6.749085 ], [ 5.314851491073, 8.525125284571, 6.749085 ], [ 9.385315555021, 8.525125284571, 6.749085 ], [ 7.350083523047, 9.700167046094, 6.749085 ]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [14.7001670461, 0.0, 0.0]*Angstrom vector_b = [0.0, 14.7001670461, 0.0]*Angstrom vector_c = [0.0, 0.0, 16.33989]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon] # Define coordinates central_region_coordinates = [[ 7.350083523047, 5. , 0.355215 ], [ 5.314851491073, 6.175041761524, 0.355215 ], [ 9.385315555021, 6.175041761524, 0.355215 ], [ 5.314851491073, 8.525125284571, 0.355215 ], [ 9.385315555021, 8.525125284571, 0.355215 ], [ 7.350083523047, 9.700167046094, 0.355215 ], [ 6.175041761524, 5.314851491073, 1.065645 ], [ 8.525125284571, 5.314851491073, 1.065645 ], [ 5. , 7.350083523047, 1.065645 ], [ 9.700167046094, 7.350083523047, 1.065645 ], [ 6.175041761524, 9.385315555021, 1.065645 ], [ 8.525125284571, 9.385315555021, 1.065645 ], [ 6.175041761524, 5.314851491073, 2.486505 ], [ 8.525125284571, 5.314851491073, 2.486505 ], [ 5. , 7.350083523047, 2.486505 ], [ 9.700167046094, 7.350083523047, 2.486505 ], [ 6.175041761524, 9.385315555021, 2.486505 ], [ 8.525125284571, 9.385315555021, 2.486505 ], [ 7.350083523047, 5. , 3.196935 ], [ 5.314851491073, 6.175041761524, 3.196935 ], [ 9.385315555021, 6.175041761524, 3.196935 ], [ 5.314851491073, 8.525125284571, 3.196935 ], [ 9.385315555021, 8.525125284571, 3.196935 ], [ 7.350083523047, 9.700167046094, 3.196935 ], [ 7.350083523047, 5. , 4.617795 ], [ 5.314851491073, 6.175041761524, 4.617795 ], [ 9.385315555021, 6.175041761524, 4.617795 ], [ 5.314851491073, 8.525125284571, 4.617795 ], [ 9.385315555021, 8.525125284571, 4.617795 ], [ 7.350083523047, 9.700167046094, 4.617795 ], [ 6.175041761524, 5.314851491073, 5.328225 ], [ 8.525125284571, 5.314851491073, 5.328225 ], [ 5. , 7.350083523047, 5.328225 ], [ 9.700167046094, 7.350083523047, 5.328225 ], [ 6.175041761524, 9.385315555021, 5.328225 ], [ 8.525125284571, 9.385315555021, 5.328225 ], [ 6.175041761524, 5.314851491073, 6.749085 ], [ 8.525125284571, 5.314851491073, 6.749085 ], [ 5. , 7.350083523047, 6.749085 ], [ 9.700167046094, 7.350083523047, 6.749085 ], [ 6.175041761524, 9.385315555021, 6.749085 ], [ 8.525125284571, 9.385315555021, 6.749085 ], [ 7.350083523047, 5. , 7.459515 ], [ 5.314851491073, 6.175041761524, 7.459515 ], [ 9.385315555021, 6.175041761524, 7.459515 ], [ 5.314851491073, 8.525125284571, 7.459515 ], [ 9.385315555021, 8.525125284571, 7.459515 ], [ 7.350083523047, 9.700167046094, 7.459515 ], [ 7.350083523047, 5. , 8.880375 ], [ 5.314851491073, 6.175041761524, 8.880375 ], [ 9.385315555021, 6.175041761524, 8.880375 ], [ 5.314851491073, 8.525125284571, 8.880375 ], [ 9.385315555021, 8.525125284571, 8.880375 ], [ 7.350083523047, 9.700167046094, 8.880375 ], [ 6.175041761524, 5.314851491073, 9.590805 ], [ 8.525125284571, 5.314851491073, 9.590805 ], [ 5. , 7.350083523047, 9.590805 ], [ 9.700167046094, 7.350083523047, 9.590805 ], [ 6.175041761524, 9.385315555021, 9.590805 ], [ 8.525125284571, 9.385315555021, 9.590805 ], [ 6.175041761524, 5.314851491073, 11.011665 ], [ 8.525125284571, 5.314851491073, 11.011665 ], [ 5. , 7.350083523047, 11.011665 ], [ 9.700167046094, 7.350083523047, 11.011665 ], [ 6.175041761524, 9.385315555021, 11.011665 ], [ 8.525125284571, 9.385315555021, 11.011665 ], [ 7.350083523047, 5. , 11.722095 ], [ 5.314851491073, 6.175041761524, 11.722095 ], [ 9.385315555021, 6.175041761524, 11.722095 ], [ 5.314851491073, 8.525125284571, 11.722095 ], [ 9.385315555021, 8.525125284571, 11.722095 ], [ 7.350083523047, 9.700167046094, 11.722095 ], [ 7.350083523047, 5. , 13.142955 ], [ 5.314851491073, 6.175041761524, 13.142955 ], [ 9.385315555021, 6.175041761524, 13.142955 ], [ 5.314851491073, 8.525125284571, 13.142955 ], [ 9.385315555021, 8.525125284571, 13.142955 ], [ 7.350083523047, 9.700167046094, 13.142955 ], [ 6.175041761524, 5.314851491073, 13.853385 ], [ 8.525125284571, 5.314851491073, 13.853385 ], [ 5. , 7.350083523047, 13.853385 ], [ 9.700167046094, 7.350083523047, 13.853385 ], [ 6.175041761524, 9.385315555021, 13.853385 ], [ 8.525125284571, 9.385315555021, 13.853385 ], [ 6.175041761524, 5.314851491073, 15.274245 ], [ 8.525125284571, 5.314851491073, 15.274245 ], [ 5. , 7.350083523047, 15.274245 ], [ 9.700167046094, 7.350083523047, 15.274245 ], [ 6.175041761524, 9.385315555021, 15.274245 ], [ 8.525125284571, 9.385315555021, 15.274245 ], [ 7.350083523047, 5. , 15.984675 ], [ 5.314851491073, 6.175041761524, 15.984675 ], [ 9.385315555021, 6.175041761524, 15.984675 ], [ 5.314851491073, 8.525125284571, 15.984675 ], [ 9.385315555021, 8.525125284571, 15.984675 ], [ 7.350083523047, 9.700167046094, 15.984675 ]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode], equivalent_electrode_lengths=[7.1043, 7.1043]*Angstrom, ) # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- #---------------------------------------- # Basis Set #---------------------------------------- basis_set = [ GGABasis.Carbon_SingleZeta, GGABasis.Hydrogen_SingleZeta, ] #---------------------------------------- # Numerical Accuracy Settings #---------------------------------------- left_electrode_k_point_sampling = MonkhorstPackGrid( nc=11, ) left_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=left_electrode_k_point_sampling, density_mesh_cutoff=40.0*Hartree, ) right_electrode_k_point_sampling = MonkhorstPackGrid( nc=11, ) right_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=right_electrode_k_point_sampling, density_mesh_cutoff=40.0*Hartree, ) device_k_point_sampling = MonkhorstPackGrid( nc=11, ) device_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=device_k_point_sampling, density_mesh_cutoff=40.0*Hartree, ) #---------------------------------------- # Poisson Solver Settings #---------------------------------------- left_electrode_poisson_solver = FastFourier2DSolver( boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()]] ) right_electrode_poisson_solver = FastFourier2DSolver( boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()]] ) #---------------------------------------- # Contour Integral Settings #---------------------------------------- equilibrium_contour = SemiCircleContour( integral_lower_bound=1.84481605655*Hartree, circle_points=30, ) contour_parameters = ContourParameters( equilibrium_contour=equilibrium_contour, ) #---------------------------------------- # Electrode Calculators #---------------------------------------- left_electrode_calculator = LCAOCalculator( basis_set=basis_set, numerical_accuracy_parameters=left_electrode_numerical_accuracy_parameters, poisson_solver=left_electrode_poisson_solver, ) right_electrode_calculator = LCAOCalculator( basis_set=basis_set, numerical_accuracy_parameters=right_electrode_numerical_accuracy_parameters, poisson_solver=right_electrode_poisson_solver, ) #---------------------------------------- # Device Calculator #---------------------------------------- calculator = DeviceLCAOCalculator( basis_set=basis_set, numerical_accuracy_parameters=device_numerical_accuracy_parameters, contour_parameters=contour_parameters, electrode_calculators= [left_electrode_calculator, right_electrode_calculator], ) device_configuration.setCalculator(calculator) nlsave('setup_cnt_device.py', device_configuration)