# %% SOI Device # ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [5.43, 0.0, 0.0]*Angstrom vector_b = [0.0, 42.0335, 0.0]*Angstrom vector_c = [0.0, 0.0, 5.43]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen] # Define coordinates left_electrode_coordinates = [[ 2.981689948314, 18.30175 , 0.266689948316], [ 0.266689948315, 21.01675 , 0.266689948316], [ 2.981689948314, 23.73175 , 0.266689948316], [ 0.800069844946, 15.999976675985, 0.800069844947], [ 5.163310051685, 26.033523324015, 0.800069844947], [ 1.624189948314, 16.94425 , 1.624189948316], [ 4.339189948314, 19.65925 , 1.624189948316], [ 1.624189948314, 22.37425 , 1.624189948316], [ 4.339189948314, 25.08925 , 1.624189948316], [ 2.448310051683, 15.999976675985, 2.448310051684], [ 3.515069844946, 26.033523324015, 2.448310051684], [ 0.266689948315, 18.30175 , 2.981689948316], [ 2.981689948314, 21.01675 , 2.981689948316], [ 0.266689948315, 23.73175 , 2.981689948316], [ 3.515069844946, 15.999976675985, 3.515069844947], [ 2.448310051683, 26.033523324015, 3.515069844947], [ 4.339189948314, 16.94425 , 4.339189948316], [ 1.624189948314, 19.65925 , 4.339189948316], [ 4.339189948314, 22.37425 , 4.339189948316], [ 1.624189948314, 25.08925 , 4.339189948316], [ 5.163310051685, 15.999976675985, 5.163310051684], [ 0.800069844946, 26.033523324015, 5.163310051684]]*Angstrom # Set up configuration left_electrode = BulkConfiguration( bravais_lattice=left_electrode_lattice, elements=left_electrode_elements, cartesian_coordinates=left_electrode_coordinates ) # Add dielectric region dielectric_region_0 = BoxRegion( 3.9, xmin = 0.0*Angstrom, xmax = 5.43*Angstrom, ymin = 0.0*Angstrom, ymax = 14.5*Angstrom, zmin = 0.0*Angstrom, zmax = 5.43*Angstrom, ) dielectric_region_1 = BoxRegion( 3.9, xmin = 0.0*Angstrom, xmax = 5.43*Angstrom, ymin = 27.5*Angstrom, ymax = 42.0335*Angstrom, zmin = 0.0*Angstrom, zmax = 5.43*Angstrom, ) dielectric_regions = [dielectric_region_0, dielectric_region_1] left_electrode.setDielectricRegions(dielectric_regions) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', 0.001), ('doping_1', 0.001), ('doping_2', 0.002), ('doping_3', 0.0002), ('doping_4', 0.002) ]) left_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [5.43, 0.0, 0.0]*Angstrom vector_b = [0.0, 42.0335, 0.0]*Angstrom vector_c = [0.0, 0.0, 5.43]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen] # Define coordinates right_electrode_coordinates = [[ 2.981689948314, 18.30175 , 0.266689948316], [ 0.266689948315, 21.01675 , 0.266689948316], [ 2.981689948314, 23.73175 , 0.266689948316], [ 0.800069844946, 15.999976675985, 0.800069844947], [ 5.163310051685, 26.033523324015, 0.800069844947], [ 1.624189948314, 16.94425 , 1.624189948316], [ 4.339189948314, 19.65925 , 1.624189948316], [ 1.624189948314, 22.37425 , 1.624189948316], [ 4.339189948314, 25.08925 , 1.624189948316], [ 2.448310051683, 15.999976675985, 2.448310051684], [ 3.515069844946, 26.033523324015, 2.448310051684], [ 0.266689948315, 18.30175 , 2.981689948316], [ 2.981689948314, 21.01675 , 2.981689948316], [ 0.266689948315, 23.73175 , 2.981689948316], [ 3.515069844946, 15.999976675985, 3.515069844947], [ 2.448310051683, 26.033523324015, 3.515069844947], [ 4.339189948314, 16.94425 , 4.339189948316], [ 1.624189948314, 19.65925 , 4.339189948316], [ 4.339189948314, 22.37425 , 4.339189948316], [ 1.624189948314, 25.08925 , 4.339189948316], [ 5.163310051685, 15.999976675985, 5.163310051684], [ 0.800069844946, 26.033523324015, 5.163310051684]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # Add dielectric region dielectric_region_0 = BoxRegion( 3.9, xmin = 0.0*Angstrom, xmax = 5.43*Angstrom, ymin = 0.0*Angstrom, ymax = 14.5*Angstrom, zmin = 0.0*Angstrom, zmax = 5.43*Angstrom, ) dielectric_region_1 = BoxRegion( 3.9, xmin = 0.0*Angstrom, xmax = 5.43*Angstrom, ymin = 27.5*Angstrom, ymax = 42.0335*Angstrom, zmin = 0.0*Angstrom, zmax = 5.43*Angstrom, ) dielectric_regions = [dielectric_region_0, dielectric_region_1] right_electrode.setDielectricRegions(dielectric_regions) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', 0.001), ('doping_1', 0.001), ('doping_2', 0.002), ('doping_3', 0.0002), ('doping_4', 0.002) ]) right_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [5.43, 0.0, 0.0]*Angstrom vector_b = [0.0, 42.0335, 0.0]*Angstrom vector_c = [0.0, 0.0, 228.06]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen] # Define coordinates central_region_coordinates = [[ 2.981689948314, 18.30175 , 0.266689948316], [ 0.266689948315, 21.01675 , 0.266689948316], [ 2.981689948314, 23.73175 , 0.266689948316], [ 0.800069844946, 15.999976675985, 0.800069844947], [ 5.163310051685, 26.033523324015, 0.800069844947], [ 1.624189948314, 16.94425 , 1.624189948316], [ 4.339189948314, 19.65925 , 1.624189948316], [ 1.624189948314, 22.37425 , 1.624189948316], [ 4.339189948314, 25.08925 , 1.624189948316], [ 2.448310051683, 15.999976675985, 2.448310051684], [ 3.515069844946, 26.033523324015, 2.448310051684], [ 0.266689948315, 18.30175 , 2.981689948316], [ 2.981689948314, 21.01675 , 2.981689948316], [ 0.266689948315, 23.73175 , 2.981689948316], [ 3.515069844946, 15.999976675985, 3.515069844947], [ 2.448310051683, 26.033523324015, 3.515069844947], [ 4.339189948314, 16.94425 , 4.339189948316], [ 1.624189948314, 19.65925 , 4.339189948316], [ 4.339189948314, 22.37425 , 4.339189948316], [ 1.624189948314, 25.08925 , 4.339189948316], [ 5.163310051685, 15.999976675985, 5.163310051684], [ 0.800069844946, 26.033523324015, 5.163310051684], [ 2.981689948314, 18.30175 , 5.696689948316], [ 0.266689948315, 21.01675 , 5.696689948316], [ 2.981689948314, 23.73175 , 5.696689948316], [ 0.800069844946, 15.999976675985, 6.230069844947], [ 5.163310051685, 26.033523324015, 6.230069844947], [ 1.624189948314, 16.94425 , 7.054189948316], [ 4.339189948314, 19.65925 , 7.054189948316], [ 1.624189948314, 22.37425 , 7.054189948316], [ 4.339189948314, 25.08925 , 7.054189948316], [ 2.448310051683, 15.999976675985, 7.878310051684], [ 3.515069844946, 26.033523324015, 7.878310051684], [ 0.266689948315, 18.30175 , 8.411689948316], [ 2.981689948314, 21.01675 , 8.411689948316], [ 0.266689948315, 23.73175 , 8.411689948316], [ 3.515069844946, 15.999976675985, 8.945069844947], [ 2.448310051683, 26.033523324015, 8.945069844947], [ 4.339189948314, 16.94425 , 9.769189948316], [ 1.624189948314, 19.65925 , 9.769189948316], [ 4.339189948314, 22.37425 , 9.769189948316], [ 1.624189948314, 25.08925 , 9.769189948316], [ 5.163310051685, 15.999976675985, 10.593310051684], [ 0.800069844946, 26.033523324015, 10.593310051684], [ 2.981689948314, 18.30175 , 11.126689948316], [ 0.266689948315, 21.01675 , 11.126689948316], [ 2.981689948314, 23.73175 , 11.126689948316], [ 0.800069844946, 15.999976675985, 11.660069844947], [ 5.163310051685, 26.033523324015, 11.660069844947], [ 1.624189948314, 16.94425 , 12.484189948316], [ 4.339189948314, 19.65925 , 12.484189948316], [ 1.624189948314, 22.37425 , 12.484189948316], [ 4.339189948314, 25.08925 , 12.484189948316], [ 2.448310051683, 15.999976675985, 13.308310051684], [ 3.515069844946, 26.033523324015, 13.308310051684], [ 0.266689948315, 18.30175 , 13.841689948316], [ 2.981689948314, 21.01675 , 13.841689948316], [ 0.266689948315, 23.73175 , 13.841689948316], [ 3.515069844946, 15.999976675985, 14.375069844947], [ 2.448310051683, 26.033523324015, 14.375069844947], [ 4.339189948314, 16.94425 , 15.199189948316], [ 1.624189948314, 19.65925 , 15.199189948316], [ 4.339189948314, 22.37425 , 15.199189948316], [ 1.624189948314, 25.08925 , 15.199189948316], [ 5.163310051685, 15.999976675985, 16.023310051684], [ 0.800069844946, 26.033523324015, 16.023310051684], [ 2.981689948314, 18.30175 , 16.556689948316], [ 0.266689948315, 21.01675 , 16.556689948316], [ 2.981689948314, 23.73175 , 16.556689948316], [ 0.800069844946, 15.999976675985, 17.090069844947], [ 5.163310051685, 26.033523324015, 17.090069844947], [ 1.624189948314, 16.94425 , 17.914189948316], [ 4.339189948314, 19.65925 , 17.914189948316], [ 1.624189948314, 22.37425 , 17.914189948316], [ 4.339189948314, 25.08925 , 17.914189948316], [ 2.448310051683, 15.999976675985, 18.738310051684], [ 3.515069844946, 26.033523324015, 18.738310051684], [ 0.266689948315, 18.30175 , 19.271689948316], [ 2.981689948314, 21.01675 , 19.271689948316], [ 0.266689948315, 23.73175 , 19.271689948316], [ 3.515069844946, 15.999976675985, 19.805069844947], [ 2.448310051683, 26.033523324015, 19.805069844947], [ 4.339189948314, 16.94425 , 20.629189948316], [ 1.624189948314, 19.65925 , 20.629189948316], [ 4.339189948314, 22.37425 , 20.629189948316], [ 1.624189948314, 25.08925 , 20.629189948316], [ 5.163310051685, 15.999976675985, 21.453310051684], [ 0.800069844946, 26.033523324015, 21.453310051684], [ 2.981689948314, 18.30175 , 21.986689948316], [ 0.266689948315, 21.01675 , 21.986689948316], [ 2.981689948314, 23.73175 , 21.986689948316], [ 0.800069844946, 15.999976675985, 22.520069844947], [ 5.163310051685, 26.033523324015, 22.520069844947], [ 1.624189948314, 16.94425 , 23.344189948316], [ 4.339189948314, 19.65925 , 23.344189948316], [ 1.624189948314, 22.37425 , 23.344189948316], [ 4.339189948314, 25.08925 , 23.344189948316], [ 2.448310051683, 15.999976675985, 24.168310051684], [ 3.515069844946, 26.033523324015, 24.168310051684], [ 0.266689948315, 18.30175 , 24.701689948316], [ 2.981689948314, 21.01675 , 24.701689948316], [ 0.266689948315, 23.73175 , 24.701689948316], [ 3.515069844946, 15.999976675985, 25.235069844947], [ 2.448310051683, 26.033523324015, 25.235069844947], [ 4.339189948314, 16.94425 , 26.059189948316], [ 1.624189948314, 19.65925 , 26.059189948316], [ 4.339189948314, 22.37425 , 26.059189948316], [ 1.624189948314, 25.08925 , 26.059189948316], [ 5.163310051685, 15.999976675985, 26.883310051684], [ 0.800069844946, 26.033523324015, 26.883310051684], [ 2.981689948314, 18.30175 , 27.416689948316], [ 0.266689948315, 21.01675 , 27.416689948316], [ 2.981689948314, 23.73175 , 27.416689948316], [ 0.800069844946, 15.999976675985, 27.950069844947], [ 5.163310051685, 26.033523324015, 27.950069844947], [ 1.624189948314, 16.94425 , 28.774189948316], [ 4.339189948314, 19.65925 , 28.774189948316], [ 1.624189948314, 22.37425 , 28.774189948316], [ 4.339189948314, 25.08925 , 28.774189948316], [ 2.448310051683, 15.999976675985, 29.598310051684], [ 3.515069844946, 26.033523324015, 29.598310051684], [ 0.266689948315, 18.30175 , 30.131689948316], [ 2.981689948314, 21.01675 , 30.131689948316], [ 0.266689948315, 23.73175 , 30.131689948316], [ 3.515069844946, 15.999976675985, 30.665069844947], [ 2.448310051683, 26.033523324015, 30.665069844947], [ 4.339189948314, 16.94425 , 31.489189948316], [ 1.624189948314, 19.65925 , 31.489189948316], [ 4.339189948314, 22.37425 , 31.489189948316], [ 1.624189948314, 25.08925 , 31.489189948316], [ 5.163310051685, 15.999976675985, 32.313310051684], [ 0.800069844946, 26.033523324015, 32.313310051684], [ 2.981689948314, 18.30175 , 32.846689948316], [ 0.266689948315, 21.01675 , 32.846689948316], [ 2.981689948314, 23.73175 , 32.846689948316], [ 0.800069844946, 15.999976675985, 33.380069844947], [ 5.163310051685, 26.033523324015, 33.380069844947], [ 1.624189948314, 16.94425 , 34.204189948316], [ 4.339189948314, 19.65925 , 34.204189948316], [ 1.624189948314, 22.37425 , 34.204189948316], [ 4.339189948314, 25.08925 , 34.204189948316], [ 2.448310051683, 15.999976675985, 35.028310051684], [ 3.515069844946, 26.033523324015, 35.028310051684], [ 0.266689948315, 18.30175 , 35.561689948316], [ 2.981689948314, 21.01675 , 35.561689948316], [ 0.266689948315, 23.73175 , 35.561689948316], [ 3.515069844946, 15.999976675985, 36.095069844947], [ 2.448310051683, 26.033523324015, 36.095069844947], [ 4.339189948314, 16.94425 , 36.919189948316], [ 1.624189948314, 19.65925 , 36.919189948316], [ 4.339189948314, 22.37425 , 36.919189948316], [ 1.624189948314, 25.08925 , 36.919189948316], [ 5.163310051685, 15.999976675985, 37.743310051684], [ 0.800069844946, 26.033523324015, 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5.163310051685, 26.033523324015, 185.420069844947], [ 1.624189948314, 16.94425 , 186.244189948316], [ 4.339189948314, 19.65925 , 186.244189948316], [ 1.624189948314, 22.37425 , 186.244189948316], [ 4.339189948314, 25.08925 , 186.244189948316], [ 2.448310051683, 15.999976675985, 187.068310051684], [ 3.515069844946, 26.033523324015, 187.068310051684], [ 0.266689948315, 18.30175 , 187.601689948316], [ 2.981689948314, 21.01675 , 187.601689948316], [ 0.266689948315, 23.73175 , 187.601689948316], [ 3.515069844946, 15.999976675985, 188.135069844947], [ 2.448310051683, 26.033523324015, 188.135069844947], [ 4.339189948314, 16.94425 , 188.959189948316], [ 1.624189948314, 19.65925 , 188.959189948316], [ 4.339189948314, 22.37425 , 188.959189948316], [ 1.624189948314, 25.08925 , 188.959189948316], [ 5.163310051685, 15.999976675985, 189.783310051684], [ 0.800069844946, 26.033523324015, 189.783310051684], [ 2.981689948314, 18.30175 , 190.316689948316], [ 0.266689948315, 21.01675 , 190.316689948316], [ 2.981689948314, 23.73175 , 190.316689948316], [ 0.800069844946, 15.999976675985, 190.850069844947], [ 5.163310051685, 26.033523324015, 190.850069844947], [ 1.624189948314, 16.94425 , 191.674189948316], [ 4.339189948314, 19.65925 , 191.674189948316], [ 1.624189948314, 22.37425 , 191.674189948316], [ 4.339189948314, 25.08925 , 191.674189948316], [ 2.448310051683, 15.999976675985, 192.498310051684], [ 3.515069844946, 26.033523324015, 192.498310051684], [ 0.266689948315, 18.30175 , 193.031689948316], [ 2.981689948314, 21.01675 , 193.031689948316], [ 0.266689948315, 23.73175 , 193.031689948316], [ 3.515069844946, 15.999976675985, 193.565069844947], [ 2.448310051683, 26.033523324015, 193.565069844947], [ 4.339189948314, 16.94425 , 194.389189948316], [ 1.624189948314, 19.65925 , 194.389189948316], [ 4.339189948314, 22.37425 , 194.389189948316], [ 1.624189948314, 25.08925 , 194.389189948316], [ 5.163310051685, 15.999976675985, 195.213310051684], [ 0.800069844946, 26.033523324015, 195.213310051684], [ 2.981689948314, 18.30175 , 195.746689948316], [ 0.266689948315, 21.01675 , 195.746689948316], [ 2.981689948314, 23.73175 , 195.746689948316], [ 0.800069844946, 15.999976675985, 196.280069844947], [ 5.163310051685, 26.033523324015, 196.280069844947], [ 1.624189948314, 16.94425 , 197.104189948316], [ 4.339189948314, 19.65925 , 197.104189948316], [ 1.624189948314, 22.37425 , 197.104189948316], [ 4.339189948314, 25.08925 , 197.104189948316], [ 2.448310051683, 15.999976675985, 197.928310051684], [ 3.515069844946, 26.033523324015, 197.928310051684], [ 0.266689948315, 18.30175 , 198.461689948316], [ 2.981689948314, 21.01675 , 198.461689948316], [ 0.266689948315, 23.73175 , 198.461689948316], [ 3.515069844946, 15.999976675985, 198.995069844947], [ 2.448310051683, 26.033523324015, 198.995069844947], [ 4.339189948314, 16.94425 , 199.819189948316], [ 1.624189948314, 19.65925 , 199.819189948316], [ 4.339189948314, 22.37425 , 199.819189948316], [ 1.624189948314, 25.08925 , 199.819189948316], [ 5.163310051685, 15.999976675985, 200.643310051684], [ 0.800069844946, 26.033523324015, 200.643310051684], [ 2.981689948314, 18.30175 , 201.176689948316], [ 0.266689948315, 21.01675 , 201.176689948316], [ 2.981689948314, 23.73175 , 201.176689948316], [ 0.800069844946, 15.999976675985, 201.710069844947], [ 5.163310051685, 26.033523324015, 201.710069844947], [ 1.624189948314, 16.94425 , 202.534189948316], [ 4.339189948314, 19.65925 , 202.534189948316], [ 1.624189948314, 22.37425 , 202.534189948316], [ 4.339189948314, 25.08925 , 202.534189948316], [ 2.448310051683, 15.999976675985, 203.358310051684], [ 3.515069844946, 26.033523324015, 203.358310051684], [ 0.266689948315, 18.30175 , 203.891689948316], [ 2.981689948314, 21.01675 , 203.891689948316], [ 0.266689948315, 23.73175 , 203.891689948316], [ 3.515069844946, 15.999976675985, 204.425069844947], [ 2.448310051683, 26.033523324015, 204.425069844947], [ 4.339189948314, 16.94425 , 205.249189948316], [ 1.624189948314, 19.65925 , 205.249189948316], [ 4.339189948314, 22.37425 , 205.249189948316], [ 1.624189948314, 25.08925 , 205.249189948316], [ 5.163310051685, 15.999976675985, 206.073310051684], [ 0.800069844946, 26.033523324015, 206.073310051684], [ 2.981689948314, 18.30175 , 206.606689948316], [ 0.266689948315, 21.01675 , 206.606689948316], [ 2.981689948314, 23.73175 , 206.606689948316], [ 0.800069844946, 15.999976675985, 207.140069844947], [ 5.163310051685, 26.033523324015, 207.140069844947], [ 1.624189948314, 16.94425 , 207.964189948316], [ 4.339189948314, 19.65925 , 207.964189948316], [ 1.624189948314, 22.37425 , 207.964189948316], [ 4.339189948314, 25.08925 , 207.964189948316], [ 2.448310051683, 15.999976675985, 208.788310051684], [ 3.515069844946, 26.033523324015, 208.788310051684], [ 0.266689948315, 18.30175 , 209.321689948316], [ 2.981689948314, 21.01675 , 209.321689948316], [ 0.266689948315, 23.73175 , 209.321689948316], [ 3.515069844946, 15.999976675985, 209.855069844947], [ 2.448310051683, 26.033523324015, 209.855069844947], [ 4.339189948314, 16.94425 , 210.679189948316], [ 1.624189948314, 19.65925 , 210.679189948316], [ 4.339189948314, 22.37425 , 210.679189948316], [ 1.624189948314, 25.08925 , 210.679189948316], [ 5.163310051685, 15.999976675985, 211.503310051684], [ 0.800069844946, 26.033523324015, 211.503310051684], [ 2.981689948314, 18.30175 , 212.036689948316], [ 0.266689948315, 21.01675 , 212.036689948316], [ 2.981689948314, 23.73175 , 212.036689948316], [ 0.800069844946, 15.999976675985, 212.570069844947], [ 5.163310051685, 26.033523324015, 212.570069844947], [ 1.624189948314, 16.94425 , 213.394189948316], [ 4.339189948314, 19.65925 , 213.394189948316], [ 1.624189948314, 22.37425 , 213.394189948316], [ 4.339189948314, 25.08925 , 213.394189948316], [ 2.448310051683, 15.999976675985, 214.218310051684], [ 3.515069844946, 26.033523324015, 214.218310051684], [ 0.266689948315, 18.30175 , 214.751689948316], [ 2.981689948314, 21.01675 , 214.751689948316], [ 0.266689948315, 23.73175 , 214.751689948316], [ 3.515069844946, 15.999976675985, 215.285069844947], [ 2.448310051683, 26.033523324015, 215.285069844947], [ 4.339189948314, 16.94425 , 216.109189948316], [ 1.624189948314, 19.65925 , 216.109189948316], [ 4.339189948314, 22.37425 , 216.109189948316], [ 1.624189948314, 25.08925 , 216.109189948316], [ 5.163310051685, 15.999976675985, 216.933310051684], [ 0.800069844946, 26.033523324015, 216.933310051684], [ 2.981689948314, 18.30175 , 217.466689948316], [ 0.266689948315, 21.01675 , 217.466689948316], [ 2.981689948314, 23.73175 , 217.466689948316], [ 0.800069844946, 15.999976675985, 218.000069844947], [ 5.163310051685, 26.033523324015, 218.000069844947], [ 1.624189948314, 16.94425 , 218.824189948316], [ 4.339189948314, 19.65925 , 218.824189948316], [ 1.624189948314, 22.37425 , 218.824189948316], [ 4.339189948314, 25.08925 , 218.824189948316], [ 2.448310051683, 15.999976675985, 219.648310051684], [ 3.515069844946, 26.033523324015, 219.648310051684], [ 0.266689948315, 18.30175 , 220.181689948316], [ 2.981689948314, 21.01675 , 220.181689948316], [ 0.266689948315, 23.73175 , 220.181689948316], [ 3.515069844946, 15.999976675985, 220.715069844947], [ 2.448310051683, 26.033523324015, 220.715069844947], [ 4.339189948314, 16.94425 , 221.539189948316], [ 1.624189948314, 19.65925 , 221.539189948316], [ 4.339189948314, 22.37425 , 221.539189948316], [ 1.624189948314, 25.08925 , 221.539189948316], [ 5.163310051685, 15.999976675985, 222.363310051684], [ 0.800069844946, 26.033523324015, 222.363310051684], [ 2.981689948314, 18.30175 , 222.896689948316], [ 0.266689948315, 21.01675 , 222.896689948316], [ 2.981689948314, 23.73175 , 222.896689948316], [ 0.800069844946, 15.999976675985, 223.430069844947], [ 5.163310051685, 26.033523324015, 223.430069844947], [ 1.624189948314, 16.94425 , 224.254189948316], [ 4.339189948314, 19.65925 , 224.254189948316], [ 1.624189948314, 22.37425 , 224.254189948316], [ 4.339189948314, 25.08925 , 224.254189948316], [ 2.448310051683, 15.999976675985, 225.078310051684], [ 3.515069844946, 26.033523324015, 225.078310051684], [ 0.266689948315, 18.30175 , 225.611689948316], [ 2.981689948314, 21.01675 , 225.611689948316], [ 0.266689948315, 23.73175 , 225.611689948316], [ 3.515069844946, 15.999976675985, 226.145069844947], [ 2.448310051683, 26.033523324015, 226.145069844947], [ 4.339189948314, 16.94425 , 226.969189948316], [ 1.624189948314, 19.65925 , 226.969189948316], [ 4.339189948314, 22.37425 , 226.969189948316], [ 1.624189948314, 25.08925 , 226.969189948316], [ 5.163310051685, 15.999976675985, 227.793310051684], [ 0.800069844946, 26.033523324015, 227.793310051684]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) # Add metallic region metallic_region_0 = BoxRegion( 1.0*Volt, xmin = 0.0*Angstrom, xmax = 5.43*Angstrom, ymin = 41.0*Angstrom, ymax = 42.0335*Angstrom, zmin = 96.9255*Angstrom, zmax = 131.1345*Angstrom, ) metallic_regions = [metallic_region_0] central_region.setMetallicRegions(metallic_regions) # Add dielectric region dielectric_region_0 = BoxRegion( 3.9, xmin = 0.0*Angstrom, xmax = 5.43*Angstrom, ymin = 0.0*Angstrom, ymax = 14.5*Angstrom, zmin = 0.0*Angstrom, zmax = 228.06*Angstrom, ) dielectric_region_1 = BoxRegion( 3.9, xmin = 0.0*Angstrom, xmax = 5.43*Angstrom, ymin = 27.5*Angstrom, ymax = 42.0335*Angstrom, zmin = 0.0*Angstrom, zmax = 228.06*Angstrom, ) dielectric_regions = [dielectric_region_0, dielectric_region_1] central_region.setDielectricRegions(dielectric_regions) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', 0.001), ('doping_1', 0.001), ('doping_2', 0.002), ('doping_3', 0.0002), ('doping_4', 0.002) ]) central_region.setExternalPotential(external_potential) soi_device = DeviceConfiguration( central_region, [left_electrode, right_electrode], equivalent_electrode_lengths=[5.43, 5.43]*Angstrom, transverse_electrode_repetitions=[[1, 1], [1, 1]], ) # Add tags soi_device.addTags('doping_0', [308, 309, 310, 313, 314, 315, 316, 319, 320, 321, 324, 325, 326, 327, 330, 331, 332, 335, 336, 337, 338, 341, 342, 343, 346, 347, 348, 349]) soi_device.addTags('doping_1', [577, 578, 579, 580, 583, 584, 585, 588, 589, 590, 591, 594, 595, 596, 599, 600, 601, 602, 605, 606, 607, 610, 611, 612, 613, 616, 617, 618]) soi_device.addTags('doping_2', [ 0, 1, 2, 5, 6, 7, 8, 11, 12, 13, 16, 17, 18, 19, 22, 23, 24, 27, 28, 29, 30, 33, 34, 35, 38, 39, 40, 41, 44, 45, 46, 49, 50, 51, 52, 55, 56, 57, 60, 61, 62, 63, 66, 67, 68, 71, 72, 73, 74, 77, 78, 79, 82, 83, 84, 85, 88, 89, 90, 93, 94, 95, 96, 99, 100, 101, 104, 105, 106, 107, 110, 111, 112, 115, 116, 117, 118, 121, 122, 123, 126, 127, 128, 129, 132, 133, 134, 137, 138, 139, 140, 143, 144, 145, 148, 149, 150, 151, 154, 155, 156, 159, 160, 161, 162, 165, 166, 167, 170, 171, 172, 173, 176, 177, 178, 181, 182, 183, 184, 187, 188, 189, 192, 193, 194, 195, 198, 199, 200, 203, 204, 205, 206, 209, 210, 211, 214, 215, 216, 217, 220, 221, 222, 225, 226, 227, 228, 231, 232, 233, 236, 237, 238, 239, 242, 243, 244, 247, 248, 249, 250, 253, 254, 255, 258, 259, 260, 261, 264, 265, 266, 269, 270, 271, 272, 275, 276, 277, 280, 281, 282, 283, 286, 287, 288, 291, 292, 293, 294, 297, 298, 299, 302, 303, 304, 305]) soi_device.addTags('doping_3', [352, 353, 354, 357, 358, 359, 360, 363, 364, 365, 368, 369, 370, 371, 374, 375, 376, 379, 380, 381, 382, 385, 386, 387, 390, 391, 392, 393, 396, 397, 398, 401, 402, 403, 404, 407, 408, 409, 412, 413, 414, 415, 418, 419, 420, 423, 424, 425, 426, 429, 430, 431, 434, 435, 436, 437, 440, 441, 442, 445, 446, 447, 448, 451, 452, 453, 456, 457, 458, 459, 462, 463, 464, 467, 468, 469, 470, 473, 474, 475, 478, 479, 480, 481, 484, 485, 486, 489, 490, 491, 492, 495, 496, 497, 500, 501, 502, 503, 506, 507, 508, 511, 512, 513, 514, 517, 518, 519, 522, 523, 524, 525, 528, 529, 530, 533, 534, 535, 536, 539, 540, 541, 544, 545, 546, 547, 550, 551, 552, 555, 556, 557, 558, 561, 562, 563, 566, 567, 568, 569, 572, 573, 574]) soi_device.addTags('doping_4', [621, 622, 623, 624, 627, 628, 629, 632, 633, 634, 635, 638, 639, 640, 643, 644, 645, 646, 649, 650, 651, 654, 655, 656, 657, 660, 661, 662, 665, 666, 667, 668, 671, 672, 673, 676, 677, 678, 679, 682, 683, 684, 687, 688, 689, 690, 693, 694, 695, 698, 699, 700, 701, 704, 705, 706, 709, 710, 711, 712, 715, 716, 717, 720, 721, 722, 723, 726, 727, 728, 731, 732, 733, 734, 737, 738, 739, 742, 743, 744, 745, 748, 749, 750, 753, 754, 755, 756, 759, 760, 761, 764, 765, 766, 767, 770, 771, 772, 775, 776, 777, 778, 781, 782, 783, 786, 787, 788, 789, 792, 793, 794, 797, 798, 799, 800, 803, 804, 805, 808, 809, 810, 811, 814, 815, 816, 819, 820, 821, 822, 825, 826, 827, 830, 831, 832, 833, 836, 837, 838, 841, 842, 843, 844, 847, 848, 849, 852, 853, 854, 855, 858, 859, 860, 863, 864, 865, 866, 869, 870, 871, 874, 875, 876, 877, 880, 881, 882, 885, 886, 887, 888, 891, 892, 893, 896, 897, 898, 899, 902, 903, 904, 907, 908, 909, 910, 913, 914, 915, 918, 919, 920, 921]) # %% Set DeviceSemiEmpiricalCalculator # %% DeviceSemiEmpiricalCalculator hamiltonian_parametrization = SlaterKosterHamiltonianParametrization( basis_set=Boykin.SiH_Basis) exact_exchange_parameters = ExactExchangeParameters( aux_basis_tolerance=0.001, number_of_waves=1024, maximum_wave_vector=50.0, integral_tolerance=0.0001, relative_screening_tolerance=0.01, use_admm=False, basis_set_admm=BasisGGAPseudoDojo.ADMM ) k_point_sampling = MonkhorstPackGrid( na=3, nb=1, nc=174, symmetries=[ ([[ 1., 0., 0.], [ 0., 1., 0.], [ 0., 0., 1.]], [ 0., 0., 0.]), ([[-1., 0., 0.], [ 0.,-1., 0.], [ 0., 0.,-1.]], [ 0., 0., 0.]), ], force_timereversal=True, k_point_shift=None, shift_to_gamma=[True, True, True] ) numerical_accuracy_parameters = NumericalAccuracyParameters( density_mesh_cutoff=10.0*Hartree, k_point_sampling=k_point_sampling, radial_step_size=0.01*Angstrom, density_cutoff=1e-06, interaction_max_range=10.0*Angstrom, number_of_reciprocal_points=1024, reciprocal_energy_cutoff=1250.0*Hartree, bands_per_electron=1.2, occupation_method=FermiDirac( broadening=300.0*Kelvin ), exx_grid_cutoff=10.0*Hartree, exact_exchange_parameters=exact_exchange_parameters, paw_grid_tolerance=1e-07 ) algorithm = PulayMixer( noncollinear_mixing=False, restart_strategy=AdaptiveHistoryRestart( effective_rank_fraction=0.5 ) ) iteration_control_parameters = IterationControlParameters( tolerance=1e-05, max_steps=200, algorithm=algorithm, damping_factor=0.1, number_of_history_steps=20, start_mixing_after_step=0, mixing_variable=HamiltonianVariable, preconditioner=Preconditioner.Off, linear_dependence_threshold=0.0, max_exx_updates=50, non_convergence_behavior=ContinueCalculation(), enable_scf_stop_file=True ) non_equilibrium_method = GreensFunction() equilibrium_method = GreensFunction() device_algorithm_parameters = DeviceAlgorithmParameters( initial_density_type=NeutralAtom( electrode_constraint_length=10.0*Angstrom, ), electrode_constraint=ElectrodeConstraint.Off, self_energy_calculator_real=RecursionSelfEnergy( storage_strategy=SaveInMemory(), ), self_energy_calculator_complex=RecursionSelfEnergy( storage_strategy=SaveInMemory(), ), non_equilibrium_method=non_equilibrium_method, equilibrium_method=equilibrium_method, store_grids=True, store_basis_on_grid=Automatic, scf_restart_step_length=0.1*Angstrom, enforce_different_electrodes=False, neumann_self_energy_update_strategy=SurfaceAverage ) poisson_solver = ParallelConjugateGradientSolver( boundary_conditions=[ [PeriodicBoundaryCondition(), PeriodicBoundaryCondition()], [NeumannBoundaryCondition(), NeumannBoundaryCondition()], [DirichletBoundaryCondition(), DirichletBoundaryCondition()] ], solvent_dielectric_constant=1.0 ) contour_parameters = ContourParameters( equilibrium_contour = SemiCircleContour( integral_lower_bound=1.5*Hartree, circle_eccentricity=0.3, logarithmic_bunching=0.3, circle_points=30, fermi_line_points=10, fermi_function_poles=8 ), non_equilibrium_contour = RealAxisContour( real_axis_point_density=0.001*Hartree, real_axis_infinitesimal=0.001*Hartree, real_axis_kbt_padding_factor=5.0 ), method = DoubleContour() ) checkpoint_handler = NoCheckpointHandler parallel_parameters = ParallelParameters( processes_per_neb_image=Automatic, processes_per_individual=Automatic, processes_per_bias_point=Automatic, processes_per_saddle_search=1 ) calculator = DeviceSemiEmpiricalCalculator( hamiltonian_parametrization=hamiltonian_parametrization, electrode_calculators=None, pair_potentials=None, numerical_accuracy_parameters=numerical_accuracy_parameters, iteration_control_parameters=iteration_control_parameters, device_algorithm_parameters=device_algorithm_parameters, poisson_solver=poisson_solver, contour_parameters=contour_parameters, electrode_voltages=[ 0.0, 0.0]*Volt, electrode_temperatures=[ 300.0, 300.0]*Kelvin, checkpoint_handler=checkpoint_handler, spin_polarization=Unpolarized, parallel_parameters=parallel_parameters ) # %% Set Calculator soi_device.setCalculator(calculator) nlsave('soi_device_results.hdf5', soi_device) # %% IVCharacteristics gate_potential_alignment = GatePotentialAlignment() kpoints = MonkhorstPackGrid( na=9, nb=1, nc=1, symmetries=[ ([[ 1., 0., 0.], [ 0., 1., 0.], [ 0., 0., 1.]], [ 0., 0., 0.]), ([[-1., 0., 0.], [ 0.,-1., 0.], [ 0., 0.,-1.]], [ 0., 0., 0.]), ], force_timereversal=True, k_point_shift=None, shift_to_gamma=[True, True, True] ) self_energy_calculator = RecursionSelfEnergy( storage_strategy=NoStorage() ) device_transmission_method = GreensFunction() iv_characteristics = IVCharacteristics( configuration=soi_device, filename='soi_device_results.hdf5', object_id='ivc', gate_regions=None, gate_source_voltages=numpy.linspace(-0.3, 0.0, 7)*Volt, drain_source_voltages=numpy.linspace(0.05, 0.05, 1)*Volt, gate_potential_alignment=gate_potential_alignment, energies=None, kpoints=kpoints, kpoints_weights=None, self_energy_calculator=self_energy_calculator, energy_zero_parameter=AverageFermiLevel, infinitesimal=1e-06*eV, log_filename_prefix='iv_characteristics_', number_of_processes_per_task=ProcessesPerNode, device_transmission_method=device_transmission_method, enforce_zero_transmission_in_band_gap=True, source_electrode=Left, max_initial_state_configurations=3 ) iv_characteristics.addVoltages(gate_source_voltages=numpy.linspace(-0.9, -0.35, 12)*Volt) iv_characteristics.update()