# ------------------------------------------------------------- # TwoProbe configuration # ------------------------------------------------------------- # ------------------------------------------------------------- # Left electrode # ------------------------------------------------------------- # Set up lattice vector_a = [10.0, 0.0, 0.0]*Angstrom vector_b = [0.0, 21.36688, 0.0]*Angstrom vector_c = [0.0, 0.0, 7.38300513133]*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] # Define coordinates left_electrode_coordinates = [[ 5. , 5.71043 , 0.61524957], [ 5. , 7.13129 , 0.61524957], [ 5. , 9.97301 , 0.61524957], [ 5. , 11.39387 , 0.61524957], [ 5. , 5. , 1.84575043], [ 5. , 7.84172 , 1.84575043], [ 5. , 9.26258 , 1.84575043], [ 5. , 12.1043 , 1.84575043], [ 5. , 5.71043 , 3.07625128], [ 5. , 7.13129 , 3.07625128], [ 5. , 9.97301 , 3.07625128], [ 5. , 11.39387 , 3.07625128], [ 5. , 5. , 4.30675214], [ 5. , 7.84172 , 4.30675214], [ 5. , 9.26258 , 4.30675214], [ 5. , 12.1043 , 4.30675214], [ 5. , 5.71043 , 5.53725299], [ 5. , 7.13129 , 5.53725299], [ 5. , 9.97301 , 5.53725299], [ 5. , 11.39387 , 5.53725299], [ 5. , 5. , 6.76775385], [ 5. , 7.84172 , 6.76775385], [ 5. , 9.26258 , 6.76775385], [ 5. , 12.1043 , 6.76775385]]*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 = [10.0, 0.0, 0.0]*Angstrom vector_b = [0.0, 21.36688, 0.0]*Angstrom vector_c = [0.0, 0.0, 7.38300513133]*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] # Define coordinates right_electrode_coordinates = [[ 5. , 5.71043 , 0.61524957], [ 5. , 7.13129 , 0.61524957], [ 5. , 9.97301 , 0.61524957], [ 5. , 11.39387 , 0.61524957], [ 5. , 5. , 1.84575043], [ 5. , 7.84172 , 1.84575043], [ 5. , 9.26258 , 1.84575043], [ 5. , 12.1043 , 1.84575043], [ 5. , 5.71043 , 3.07625128], [ 5. , 7.13129 , 3.07625128], [ 5. , 9.97301 , 3.07625128], [ 5. , 11.39387 , 3.07625128], [ 5. , 5. , 4.30675214], [ 5. , 7.84172 , 4.30675214], [ 5. , 9.26258 , 4.30675214], [ 5. , 12.1043 , 4.30675214], [ 5. , 5.71043 , 5.53725299], [ 5. , 7.13129 , 5.53725299], [ 5. , 9.97301 , 5.53725299], [ 5. , 11.39387 , 5.53725299], [ 5. , 5. , 6.76775385], [ 5. , 7.84172 , 6.76775385], [ 5. , 9.26258 , 6.76775385], [ 5. , 12.1043 , 6.76775385]]*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 = [10.0, 0.0, 0.0]*Angstrom vector_b = [0.0, 21.36688, 0.0]*Angstrom vector_c = [0.0, 0.0, 34.4540239462]*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, 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 = [[ 5. , 5.71043 , 0.61524957], [ 5. , 7.13129 , 0.61524957], [ 5. , 9.97301 , 0.61524957], [ 5. , 11.39387 , 0.61524957], [ 5. , 5. , 1.84575043], [ 5. , 7.84172 , 1.84575043], [ 5. , 9.26258 , 1.84575043], [ 5. , 12.1043 , 1.84575043], [ 5. , 5.71043 , 3.07625128], [ 5. , 7.13129 , 3.07625128], [ 5. , 9.97301 , 3.07625128], [ 5. , 11.39387 , 3.07625128], [ 5. , 5. , 4.30675214], [ 5. , 7.84172 , 4.30675214], [ 5. , 9.26258 , 4.30675214], [ 5. , 12.1043 , 4.30675214], [ 5. , 5.71043 , 5.53725299], [ 5. , 7.13129 , 5.53725299], [ 5. , 9.97301 , 5.53725299], [ 5. , 11.39387 , 5.53725299], [ 5. , 5. , 6.76775385], [ 5. , 7.84172 , 6.76775385], [ 5. , 9.26258 , 6.76775385], [ 5. , 12.1043 , 6.76775385], [ 5. , 5.71043 , 7.9982547 ], [ 5. , 7.13129 , 7.9982547 ], [ 5. , 9.97301 , 7.9982547 ], [ 5. , 11.39387 , 7.9982547 ], [ 5. , 5. , 9.22875556], [ 5. , 7.84172 , 9.22875556], [ 5. , 9.26258 , 9.22875556], [ 5. , 12.1043 , 9.22875556], [ 5. , 5.71043 , 10.45925641], [ 5. , 7.13129 , 10.45925641], [ 5. , 9.97301 , 10.45925641], [ 5. , 11.39387 , 10.45925641], [ 5. , 5. , 11.68975727], [ 5. , 7.84172 , 11.68975727], [ 5. , 9.26258 , 11.68975727], [ 5. , 12.1043 , 11.68975727], [ 5. , 5.71043 , 12.92025812], [ 5. , 7.13129 , 12.92025812], [ 5. , 9.97301 , 12.92025812], [ 5. , 11.39387 , 12.92025812], [ 5. , 5. , 14.15075898], [ 5. , 7.84172 , 14.15075898], [ 5. , 9.26258 , 14.15075898], [ 5. , 12.1043 , 14.15075898], [ 5. , 13.52516 , 14.15075898], [ 5. , 5.71043 , 15.38125984], [ 5. , 7.13129 , 15.38125984], [ 5. , 9.97301 , 15.38125984], [ 5. , 11.39387 , 15.38125984], [ 5. , 14.23559 , 15.38125984], [ 5. , 15.65645 , 15.38125984], [ 5. , 5. , 16.61176069], [ 5. , 7.84172 , 16.61176069], [ 5. , 9.26258 , 16.61176069], [ 5. , 12.1043 , 16.61176069], [ 5. , 13.52516 , 16.61176069], [ 5. , 16.36688 , 16.61176069], [ 5. , 5.71043 , 17.84226155], [ 5. , 7.13129 , 17.84226155], [ 5. , 9.97301 , 17.84226155], [ 5. , 11.39387 , 17.84226155], [ 5. , 14.23559 , 17.84226155], [ 5. , 15.65645 , 17.84226155], [ 5. , 5. , 19.0727624 ], [ 5. , 7.84172 , 19.0727624 ], [ 5. , 9.26258 , 19.0727624 ], [ 5. , 12.1043 , 19.0727624 ], [ 5. , 13.52516 , 19.0727624 ], [ 5. , 5.71043 , 20.30326326], [ 5. , 7.13129 , 20.30326326], [ 5. , 9.97301 , 20.30326326], [ 5. , 11.39387 , 20.30326326], [ 5. , 5. , 21.53376411], [ 5. , 7.84172 , 21.53376411], [ 5. , 9.26258 , 21.53376411], [ 5. , 12.1043 , 21.53376411], [ 5. , 5.71043 , 22.76426497], [ 5. , 7.13129 , 22.76426497], [ 5. , 9.97301 , 22.76426497], [ 5. , 11.39387 , 22.76426497], [ 5. , 5. , 23.99476582], [ 5. , 7.84172 , 23.99476582], [ 5. , 9.26258 , 23.99476582], [ 5. , 12.1043 , 23.99476582], [ 5. , 5.71043 , 25.22526668], [ 5. , 7.13129 , 25.22526668], [ 5. , 9.97301 , 25.22526668], [ 5. , 11.39387 , 25.22526668], [ 5. , 5. , 26.45576753], [ 5. , 7.84172 , 26.45576753], [ 5. , 9.26258 , 26.45576753], [ 5. , 12.1043 , 26.45576753], [ 5. , 5.71043 , 27.68626839], [ 5. , 7.13129 , 27.68626839], [ 5. , 9.97301 , 27.68626839], [ 5. , 11.39387 , 27.68626839], [ 5. , 5. , 28.91676924], [ 5. , 7.84172 , 28.91676924], [ 5. , 9.26258 , 28.91676924], [ 5. , 12.1043 , 28.91676924], [ 5. , 5.71043 , 30.1472701 ], [ 5. , 7.13129 , 30.1472701 ], [ 5. , 9.97301 , 30.1472701 ], [ 5. , 11.39387 , 30.1472701 ], [ 5. , 5. , 31.37777095], [ 5. , 7.84172 , 31.37777095], [ 5. , 9.26258 , 31.37777095], [ 5. , 12.1043 , 31.37777095], [ 5. , 5.71043 , 32.60827181], [ 5. , 7.13129 , 32.60827181], [ 5. , 9.97301 , 32.60827181], [ 5. , 11.39387 , 32.60827181], [ 5. , 5. , 33.83877266], [ 5. , 7.84172 , 33.83877266], [ 5. , 9.26258 , 33.83877266], [ 5. , 12.1043 , 33.83877266]]*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] ) # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- #---------------------------------------- # Basis Set #---------------------------------------- basis_set = Hancock.C_Basis #---------------------------------------- # Numerical Accuracy Settings #---------------------------------------- left_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( grid_mesh_cutoff=20.0*Hartree, k_point_sampling=(1, 1, 100), ) right_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( grid_mesh_cutoff=20.0*Hartree, k_point_sampling=(1, 1, 100), ) device_numerical_accuracy_parameters = NumericalAccuracyParameters( grid_mesh_cutoff=20.0*Hartree, ) #---------------------------------------- # Iteration Control Settings #---------------------------------------- left_electrode_iteration_control_parameters = IterationControlParameters() right_electrode_iteration_control_parameters = IterationControlParameters() device_iteration_control_parameters = IterationControlParameters() #---------------------------------------- # 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]] ) #---------------------------------------- # Electrode Calculators #---------------------------------------- left_electrode_calculator = SlaterKosterCalculator( basis_set=basis_set, numerical_accuracy_parameters=left_electrode_numerical_accuracy_parameters, iteration_control_parameters=left_electrode_iteration_control_parameters, poisson_solver=left_electrode_poisson_solver, ) right_electrode_calculator = SlaterKosterCalculator( basis_set=basis_set, numerical_accuracy_parameters=right_electrode_numerical_accuracy_parameters, iteration_control_parameters=right_electrode_iteration_control_parameters, poisson_solver=right_electrode_poisson_solver, ) #---------------------------------------- # Device Calculator #---------------------------------------- calculator = DeviceSlaterKosterCalculator( basis_set=basis_set, numerical_accuracy_parameters=device_numerical_accuracy_parameters, iteration_control_parameters=device_iteration_control_parameters, electrode_calculators= [left_electrode_calculator, right_electrode_calculator], ) device_configuration.setCalculator(calculator) device_configuration.update() nlsave('zero_bias.nc', device_configuration) # ------------------------------------------------------------- # Transmission spectrum # ------------------------------------------------------------- transmission_spectrum = TransmissionSpectrum( configuration=device_configuration, energies=numpy.linspace(-2,2,401)*eV, kpoints=MonkhorstPackGrid(1,1), energy_zero_parameter=AverageFermiLevel, infinitesimal=1e-06*eV, self_energy_calculator=KrylovSelfEnergy(), ) nlsave('zero_bias.nc', transmission_spectrum)