# ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [13.9168058717, 0.0, 0.0]*Angstrom vector_b = [0.0, 13.9168058717, 0.0]*Angstrom vector_c = [0.0, 0.0, 4.26258]*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] # Define coordinates left_electrode_coordinates = [[ 6.353223146836, 5.095851062159, 0.710189999999], [ 8.542784192795, 5.807282572106, 0.710189999999], [ 4.999999999988, 6.95840293585 , 0.710189999999], [ 8.542784192795, 8.109523299594, 0.710189999999], [ 6.353223146836, 8.820954809541, 0.710189999999], [ 6.353223146836, 5.095851062159, 2.131050000001], [ 8.542784192795, 5.807282572106, 2.131050000001], [ 4.999999999988, 6.95840293585 , 2.131050000001], [ 8.542784192795, 8.109523299594, 2.131050000001], [ 6.353223146836, 8.820954809541, 2.131050000001], [ 7.563582724864, 5.095851062159, 2.841479999999], [ 5.374021678905, 5.807282572106, 2.841479999999], [ 8.916805871712, 6.95840293585 , 2.841479999999], [ 5.374021678905, 8.109523299594, 2.841479999999], [ 7.563582724864, 8.820954809541, 2.841479999999], [ 7.563582724864, 5.095851062159, 4.262340000001], [ 5.374021678905, 5.807282572106, 4.262340000001], [ 8.916805871712, 6.95840293585 , 4.262340000001], [ 5.374021678905, 8.109523299594, 4.262340000001], [ 7.563582724864, 8.820954809541, 4.262340000001]]*Angstrom # Set up configuration left_electrode = BulkConfiguration( bravais_lattice=left_electrode_lattice, elements=left_electrode_elements, cartesian_coordinates=left_electrode_coordinates ) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', 0.000412782888435), ('doping_1', 0.000412782888435) ]) left_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [13.9168058717, 0.0, 0.0]*Angstrom vector_b = [0.0, 13.9168058717, 0.0]*Angstrom vector_c = [0.0, 0.0, 4.26258]*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] # Define coordinates right_electrode_coordinates = [[ 7.563582724864, 5.095851062159, 0.000239999999], [ 5.374021678905, 5.807282572106, 0.000239999999], [ 8.916805871712, 6.95840293585 , 0.000239999999], [ 5.374021678905, 8.109523299594, 0.000239999999], [ 7.563582724864, 8.820954809541, 0.000239999999], [ 7.563582724864, 5.095851062159, 1.421100000001], [ 5.374021678905, 5.807282572106, 1.421100000001], [ 8.916805871712, 6.95840293585 , 1.421100000001], [ 5.374021678905, 8.109523299594, 1.421100000001], [ 7.563582724864, 8.820954809541, 1.421100000001], [ 6.353223146836, 5.095851062159, 2.131529999999], [ 8.542784192795, 5.807282572106, 2.131529999999], [ 4.999999999988, 6.95840293585 , 2.131529999999], [ 8.542784192795, 8.109523299594, 2.131529999999], [ 6.353223146836, 8.820954809541, 2.131529999999], [ 6.353223146836, 5.095851062159, 3.552390000001], [ 8.542784192795, 5.807282572106, 3.552390000001], [ 4.999999999988, 6.95840293585 , 3.552390000001], [ 8.542784192795, 8.109523299594, 3.552390000001], [ 6.353223146836, 8.820954809541, 3.552390000001]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', 0.000412782888435), ('doping_1', 0.000412782888435) ]) right_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [13.9168058717, 0.0, 0.0]*Angstrom vector_b = [0.0, 13.9168058717, 0.0]*Angstrom vector_c = [0.0, 0.0, 62.51736]*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, 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, 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 = [[ 6.353223146836, 5.095851062159, 0.710189999999], [ 8.542784192795, 5.807282572106, 0.710189999999], [ 4.999999999988, 6.95840293585 , 0.710189999999], [ 8.542784192795, 8.109523299594, 0.710189999999], [ 6.353223146836, 8.820954809541, 0.710189999999], [ 6.353223146836, 5.095851062159, 2.131050000001], [ 8.542784192795, 5.807282572106, 2.131050000001], [ 4.999999999988, 6.95840293585 , 2.131050000001], [ 8.542784192795, 8.109523299594, 2.131050000001], [ 6.353223146836, 8.820954809541, 2.131050000001], [ 7.563582724864, 5.095851062159, 2.841479999999], [ 5.374021678905, 5.807282572106, 2.841479999999], [ 8.916805871712, 6.95840293585 , 2.841479999999], [ 5.374021678905, 8.109523299594, 2.841479999999], [ 7.563582724864, 8.820954809541, 2.841479999999], [ 7.563582724864, 5.095851062159, 4.262340000001], [ 5.374021678905, 5.807282572106, 4.262340000001], [ 8.916805871712, 6.95840293585 , 4.262340000001], [ 5.374021678905, 8.109523299594, 4.262340000001], [ 7.563582724864, 8.820954809541, 4.262340000001], [ 6.353223146836, 5.095851062159, 4.972769999999], [ 8.542784192795, 5.807282572106, 4.972769999999], [ 4.999999999988, 6.95840293585 , 4.972769999999], [ 8.542784192795, 8.109523299594, 4.972769999999], [ 6.353223146836, 8.820954809541, 4.972769999999], [ 6.353223146836, 5.095851062159, 6.393630000001], [ 8.542784192795, 5.807282572106, 6.393630000001], [ 4.999999999988, 6.95840293585 , 6.393630000001], [ 8.542784192795, 8.109523299594, 6.393630000001], [ 6.353223146836, 8.820954809541, 6.393630000001], [ 7.563582724864, 5.095851062159, 7.104059999999], [ 5.374021678905, 5.807282572106, 7.104059999999], [ 8.916805871712, 6.95840293585 , 7.104059999999], [ 5.374021678905, 8.109523299594, 7.104059999999], [ 7.563582724864, 8.820954809541, 7.104059999999], [ 7.563582724864, 5.095851062159, 8.524920000001], [ 5.374021678905, 5.807282572106, 8.524920000001], [ 8.916805871712, 6.95840293585 , 8.524920000001], [ 5.374021678905, 8.109523299594, 8.524920000001], [ 7.563582724864, 8.820954809541, 8.524920000001], [ 6.353223146836, 5.095851062159, 9.235349999999], [ 8.542784192795, 5.807282572106, 9.235349999999], [ 4.999999999988, 6.95840293585 , 9.235349999999], [ 8.542784192795, 8.109523299594, 9.235349999999], [ 6.353223146836, 8.820954809541, 9.235349999999], [ 6.353223146836, 5.095851062159, 10.656210000001], [ 8.542784192795, 5.807282572106, 10.656210000001], [ 4.999999999988, 6.95840293585 , 10.656210000001], [ 8.542784192795, 8.109523299594, 10.656210000001], [ 6.353223146836, 8.820954809541, 10.656210000001], [ 7.563582724864, 5.095851062159, 11.366639999999], [ 5.374021678905, 5.807282572106, 11.366639999999], [ 8.916805871712, 6.95840293585 , 11.366639999999], [ 5.374021678905, 8.109523299594, 11.366639999999], [ 7.563582724864, 8.820954809541, 11.366639999999], [ 7.563582724864, 5.095851062159, 12.787500000001], [ 5.374021678905, 5.807282572106, 12.787500000001], [ 8.916805871712, 6.95840293585 , 12.787500000001], [ 5.374021678905, 8.109523299594, 12.787500000001], [ 7.563582724864, 8.820954809541, 12.787500000001], [ 6.353223146836, 5.095851062159, 13.497929999999], [ 8.542784192795, 5.807282572106, 13.497929999999], [ 4.999999999988, 6.95840293585 , 13.497929999999], [ 8.542784192795, 8.109523299594, 13.497929999999], [ 6.353223146836, 8.820954809541, 13.497929999999], [ 6.353223146836, 5.095851062159, 14.918790000001], [ 8.542784192795, 5.807282572106, 14.918790000001], [ 4.999999999988, 6.95840293585 , 14.918790000001], [ 8.542784192795, 8.109523299594, 14.918790000001], [ 6.353223146836, 8.820954809541, 14.918790000001], [ 7.563582724864, 5.095851062159, 15.629219999999], [ 5.374021678905, 5.807282572106, 15.629219999999], [ 8.916805871712, 6.95840293585 , 15.629219999999], [ 5.374021678905, 8.109523299594, 15.629219999999], [ 7.563582724864, 8.820954809541, 15.629219999999], [ 7.563582724864, 5.095851062159, 17.050080000001], [ 5.374021678905, 5.807282572106, 17.050080000001], [ 8.916805871712, 6.95840293585 , 17.050080000001], [ 5.374021678905, 8.109523299594, 17.050080000001], [ 7.563582724864, 8.820954809541, 17.050080000001], [ 6.353223146836, 5.095851062159, 17.760509999999], [ 8.542784192795, 5.807282572106, 17.760509999999], [ 4.999999999988, 6.95840293585 , 17.760509999999], [ 8.542784192795, 8.109523299594, 17.760509999999], [ 6.353223146836, 8.820954809541, 17.760509999999], [ 6.353223146836, 5.095851062159, 19.181370000001], [ 8.542784192795, 5.807282572106, 19.181370000001], [ 4.999999999988, 6.95840293585 , 19.181370000001], [ 8.542784192795, 8.109523299594, 19.181370000001], [ 6.353223146836, 8.820954809541, 19.181370000001], [ 7.563582724864, 5.095851062159, 19.891799999999], [ 5.374021678905, 5.807282572106, 19.891799999999], [ 8.916805871712, 6.95840293585 , 19.891799999999], [ 5.374021678905, 8.109523299594, 19.891799999999], [ 7.563582724864, 8.820954809541, 19.891799999999], [ 7.563582724864, 5.095851062159, 21.312660000001], [ 5.374021678905, 5.807282572106, 21.312660000001], [ 8.916805871712, 6.95840293585 , 21.312660000001], [ 5.374021678905, 8.109523299594, 21.312660000001], [ 7.563582724864, 8.820954809541, 21.312660000001], [ 6.353223146836, 5.095851062159, 22.023089999999], [ 8.542784192795, 5.807282572106, 22.023089999999], [ 4.999999999988, 6.95840293585 , 22.023089999999], [ 8.542784192795, 8.109523299594, 22.023089999999], [ 6.353223146836, 8.820954809541, 22.023089999999], [ 6.353223146836, 5.095851062159, 23.443950000001], [ 8.542784192795, 5.807282572106, 23.443950000001], [ 4.999999999988, 6.95840293585 , 23.443950000001], [ 8.542784192795, 8.109523299594, 23.443950000001], [ 6.353223146836, 8.820954809541, 23.443950000001], [ 7.563582724864, 5.095851062159, 24.154379999999], [ 5.374021678905, 5.807282572106, 24.154379999999], [ 8.916805871712, 6.95840293585 , 24.154379999999], [ 5.374021678905, 8.109523299594, 24.154379999999], [ 7.563582724864, 8.820954809541, 24.154379999999], [ 7.563582724864, 5.095851062159, 25.575240000001], [ 5.374021678905, 5.807282572106, 25.575240000001], [ 8.916805871712, 6.95840293585 , 25.575240000001], [ 5.374021678905, 8.109523299594, 25.575240000001], [ 7.563582724864, 8.820954809541, 25.575240000001], [ 6.353223146836, 5.095851062159, 26.285669999999], [ 8.542784192795, 5.807282572106, 26.285669999999], [ 4.999999999988, 6.95840293585 , 26.285669999999], [ 8.542784192795, 8.109523299594, 26.285669999999], [ 6.353223146836, 8.820954809541, 26.285669999999], [ 6.353223146836, 5.095851062159, 27.706530000001], [ 8.542784192795, 5.807282572106, 27.706530000001], [ 4.999999999988, 6.95840293585 , 27.706530000001], [ 8.542784192795, 8.109523299594, 27.706530000001], [ 6.353223146836, 8.820954809541, 27.706530000001], [ 7.563582724864, 5.095851062159, 28.416959999999], [ 5.374021678905, 5.807282572106, 28.416959999999], [ 8.916805871712, 6.95840293585 , 28.416959999999], [ 5.374021678905, 8.109523299594, 28.416959999999], [ 7.563582724864, 8.820954809541, 28.416959999999], [ 7.563582724864, 5.095851062159, 29.837820000001], [ 5.374021678905, 5.807282572106, 29.837820000001], [ 8.916805871712, 6.95840293585 , 29.837820000001], [ 5.374021678905, 8.109523299594, 29.837820000001], [ 7.563582724864, 8.820954809541, 29.837820000001], [ 6.353223146836, 5.095851062159, 30.548249999999], [ 8.542784192795, 5.807282572106, 30.548249999999], [ 4.999999999988, 6.95840293585 , 30.548249999999], [ 8.542784192795, 8.109523299594, 30.548249999999], [ 6.353223146836, 8.820954809541, 30.548249999999], [ 6.353223146836, 5.095851062159, 31.969110000001], [ 8.542784192795, 5.807282572106, 31.969110000001], [ 4.999999999988, 6.95840293585 , 31.969110000001], [ 8.542784192795, 8.109523299594, 31.969110000001], [ 6.353223146836, 8.820954809541, 31.969110000001], [ 7.563582724864, 5.095851062159, 32.679539999999], [ 5.374021678905, 5.807282572106, 32.679539999999], [ 8.916805871712, 6.95840293585 , 32.679539999999], [ 5.374021678905, 8.109523299594, 32.679539999999], [ 7.563582724864, 8.820954809541, 32.679539999999], [ 7.563582724864, 5.095851062159, 34.100400000001], [ 5.374021678905, 5.807282572106, 34.100400000001], [ 8.916805871712, 6.95840293585 , 34.100400000001], [ 5.374021678905, 8.109523299594, 34.100400000001], [ 7.563582724864, 8.820954809541, 34.100400000001], [ 6.353223146836, 5.095851062159, 34.810829999999], [ 8.542784192795, 5.807282572106, 34.810829999999], [ 4.999999999988, 6.95840293585 , 34.810829999999], [ 8.542784192795, 8.109523299594, 34.810829999999], [ 6.353223146836, 8.820954809541, 34.810829999999], [ 6.353223146836, 5.095851062159, 36.231690000001], [ 8.542784192795, 5.807282572106, 36.231690000001], [ 4.999999999988, 6.95840293585 , 36.231690000001], [ 8.542784192795, 8.109523299594, 36.231690000001], [ 6.353223146836, 8.820954809541, 36.231690000001], [ 7.563582724864, 5.095851062159, 36.942119999999], [ 5.374021678905, 5.807282572106, 36.942119999999], [ 8.916805871712, 6.95840293585 , 36.942119999999], [ 5.374021678905, 8.109523299594, 36.942119999999], [ 7.563582724864, 8.820954809541, 36.942119999999], [ 7.563582724864, 5.095851062159, 38.362980000001], [ 5.374021678905, 5.807282572106, 38.362980000001], [ 8.916805871712, 6.95840293585 , 38.362980000001], [ 5.374021678905, 8.109523299594, 38.362980000001], [ 7.563582724864, 8.820954809541, 38.362980000001], [ 6.353223146836, 5.095851062159, 39.073409999999], [ 8.542784192795, 5.807282572106, 39.073409999999], [ 4.999999999988, 6.95840293585 , 39.073409999999], [ 8.542784192795, 8.109523299594, 39.073409999999], [ 6.353223146836, 8.820954809541, 39.073409999999], [ 6.353223146836, 5.095851062159, 40.494270000001], [ 8.542784192795, 5.807282572106, 40.494270000001], [ 4.999999999988, 6.95840293585 , 40.494270000001], [ 8.542784192795, 8.109523299594, 40.494270000001], [ 6.353223146836, 8.820954809541, 40.494270000001], [ 7.563582724864, 5.095851062159, 41.204699999999], [ 5.374021678905, 5.807282572106, 41.204699999999], [ 8.916805871712, 6.95840293585 , 41.204699999999], [ 5.374021678905, 8.109523299594, 41.204699999999], [ 7.563582724864, 8.820954809541, 41.204699999999], [ 7.563582724864, 5.095851062159, 42.625560000001], [ 5.374021678905, 5.807282572106, 42.625560000001], [ 8.916805871712, 6.95840293585 , 42.625560000001], [ 5.374021678905, 8.109523299594, 42.625560000001], [ 7.563582724864, 8.820954809541, 42.625560000001], [ 6.353223146836, 5.095851062159, 43.335989999999], [ 8.542784192795, 5.807282572106, 43.335989999999], [ 4.999999999988, 6.95840293585 , 43.335989999999], [ 8.542784192795, 8.109523299594, 43.335989999999], [ 6.353223146836, 8.820954809541, 43.335989999999], [ 6.353223146836, 5.095851062159, 44.756850000001], [ 8.542784192795, 5.807282572106, 44.756850000001], [ 4.999999999988, 6.95840293585 , 44.756850000001], [ 8.542784192795, 8.109523299594, 44.756850000001], [ 6.353223146836, 8.820954809541, 44.756850000001], [ 7.563582724864, 5.095851062159, 45.467279999999], [ 5.374021678905, 5.807282572106, 45.467279999999], [ 8.916805871712, 6.95840293585 , 45.467279999999], [ 5.374021678905, 8.109523299594, 45.467279999999], [ 7.563582724864, 8.820954809541, 45.467279999999], [ 7.563582724864, 5.095851062159, 46.888140000001], [ 5.374021678905, 5.807282572106, 46.888140000001], [ 8.916805871712, 6.95840293585 , 46.888140000001], [ 5.374021678905, 8.109523299594, 46.888140000001], [ 7.563582724864, 8.820954809541, 46.888140000001], [ 6.353223146836, 5.095851062159, 47.598569999999], [ 8.542784192795, 5.807282572106, 47.598569999999], [ 4.999999999988, 6.95840293585 , 47.598569999999], [ 8.542784192795, 8.109523299594, 47.598569999999], [ 6.353223146836, 8.820954809541, 47.598569999999], [ 6.353223146836, 5.095851062159, 49.019430000001], [ 8.542784192795, 5.807282572106, 49.019430000001], [ 4.999999999988, 6.95840293585 , 49.019430000001], [ 8.542784192795, 8.109523299594, 49.019430000001], [ 6.353223146836, 8.820954809541, 49.019430000001], [ 7.563582724864, 5.095851062159, 49.729859999999], [ 5.374021678905, 5.807282572106, 49.729859999999], [ 8.916805871712, 6.95840293585 , 49.729859999999], [ 5.374021678905, 8.109523299594, 49.729859999999], [ 7.563582724864, 8.820954809541, 49.729859999999], [ 7.563582724864, 5.095851062159, 51.150720000001], [ 5.374021678905, 5.807282572106, 51.150720000001], [ 8.916805871712, 6.95840293585 , 51.150720000001], [ 5.374021678905, 8.109523299594, 51.150720000001], [ 7.563582724864, 8.820954809541, 51.150720000001], [ 6.353223146836, 5.095851062159, 51.861149999999], [ 8.542784192795, 5.807282572106, 51.861149999999], [ 4.999999999988, 6.95840293585 , 51.861149999999], [ 8.542784192795, 8.109523299594, 51.861149999999], [ 6.353223146836, 8.820954809541, 51.861149999999], [ 6.353223146836, 5.095851062159, 53.282010000001], [ 8.542784192795, 5.807282572106, 53.282010000001], [ 4.999999999988, 6.95840293585 , 53.282010000001], [ 8.542784192795, 8.109523299594, 53.282010000001], [ 6.353223146836, 8.820954809541, 53.282010000001], [ 7.563582724864, 5.095851062159, 53.992439999999], [ 5.374021678905, 5.807282572106, 53.992439999999], [ 8.916805871712, 6.95840293585 , 53.992439999999], [ 5.374021678905, 8.109523299594, 53.992439999999], [ 7.563582724864, 8.820954809541, 53.992439999999], [ 7.563582724864, 5.095851062159, 55.413300000001], [ 5.374021678905, 5.807282572106, 55.413300000001], [ 8.916805871712, 6.95840293585 , 55.413300000001], [ 5.374021678905, 8.109523299594, 55.413300000001], [ 7.563582724864, 8.820954809541, 55.413300000001], [ 6.353223146836, 5.095851062159, 56.123729999999], [ 8.542784192795, 5.807282572106, 56.123729999999], [ 4.999999999988, 6.95840293585 , 56.123729999999], [ 8.542784192795, 8.109523299594, 56.123729999999], [ 6.353223146836, 8.820954809541, 56.123729999999], [ 6.353223146836, 5.095851062159, 57.544590000001], [ 8.542784192795, 5.807282572106, 57.544590000001], [ 4.999999999988, 6.95840293585 , 57.544590000001], [ 8.542784192795, 8.109523299594, 57.544590000001], [ 6.353223146836, 8.820954809541, 57.544590000001], [ 7.563582724864, 5.095851062159, 58.255019999999], [ 5.374021678905, 5.807282572106, 58.255019999999], [ 8.916805871712, 6.95840293585 , 58.255019999999], [ 5.374021678905, 8.109523299594, 58.255019999999], [ 7.563582724864, 8.820954809541, 58.255019999999], [ 7.563582724864, 5.095851062159, 59.675880000001], [ 5.374021678905, 5.807282572106, 59.675880000001], [ 8.916805871712, 6.95840293585 , 59.675880000001], [ 5.374021678905, 8.109523299594, 59.675880000001], [ 7.563582724864, 8.820954809541, 59.675880000001], [ 6.353223146836, 5.095851062159, 60.386309999999], [ 8.542784192795, 5.807282572106, 60.386309999999], [ 4.999999999988, 6.95840293585 , 60.386309999999], [ 8.542784192795, 8.109523299594, 60.386309999999], [ 6.353223146836, 8.820954809541, 60.386309999999], [ 6.353223146836, 5.095851062159, 61.807170000001], [ 8.542784192795, 5.807282572106, 61.807170000001], [ 4.999999999988, 6.95840293585 , 61.807170000001], [ 8.542784192795, 8.109523299594, 61.807170000001], [ 6.353223146836, 8.820954809541, 61.807170000001]]*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 = TubeRegion( 0.0*Volt, start_point = [6.95840293585, 6.95840293585, 26.143584]*Angstrom, end_point = [6.95840293585, 6.95840293585, 36.373776]*Angstrom, inner_radius = 3.8*Angstrom, thickness = 1.0*Angstrom, ) metallic_regions = [metallic_region_0] central_region.setMetallicRegions(metallic_regions) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', 0.000412782888435), ('doping_1', 0.000412782888435) ]) central_region.setExternalPotential(external_potential) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode], equivalent_electrode_lengths=[8.52516, 8.52516]*Angstrom, ) # Add tags device_configuration.addTags('doping_0', [ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94]) device_configuration.addTags('doping_1', [195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289]) # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- #---------------------------------------- # Basis Set #---------------------------------------- hydrogen_onsite_term = SlaterKosterOnsiteParameters( element=PeriodicTable.Hydrogen, angular_momenta=[ 0 ], occupations=[ 1.0 ], filling_method=SphericalSymmetric, ionization_potential=[ 0.6*eV ], onsite_hartree_shift=[ 10.89*eV ], onsite_spin_split=[[0.0]]*eV, onsite_spin_orbit_split=[0.0]*eV, vacuum_level=0.0*Hartree, ) carbon_onsite_term = SlaterKosterOnsiteParameters( element=PeriodicTable.Carbon, angular_momenta=[ 0 , 1 , 0 ], occupations=[ 1.129 , 2.807 , 0.064 ], filling_method=SphericalSymmetric, ionization_potential=[ -4.545*eV , 3.84*eV , 11.37*eV ], onsite_hartree_shift=[ 10.030004*eV , 10.030004*eV , 10.030004*eV ], onsite_spin_split=[[-0.8611, -0.71315, -0.8611], [-0.71315, -0.6199, -0.71315], [-0.8611, -0.71315, -0.8611]]*eV, onsite_spin_orbit_split=[0.0, 0.0, 0.0]*eV, vacuum_level=0.0*Hartree, ) basis_set = SlaterKosterTable( hydrogen=hydrogen_onsite_term, carbon=carbon_onsite_term, h_c_sps=[ (1.36*Angstrom, 4.5*eV), (1.394*Angstrom, 4.5*eV), (1.428*Angstrom, 4.5*eV), (1.462*Angstrom, 4.5*eV), (1.496*Angstrom, 4.5*eV), (1.53*Angstrom, 4.5*eV), (1.564*Angstrom, 4.5*eV), (1.598*Angstrom, 4.5*eV), (1.632*Angstrom, 4.5*eV), (1.666*Angstrom, 4.5*eV), (1.7*Angstrom, 4.5*eV), (1.734*Angstrom, 4.5*eV), (1.768*Angstrom, 4.5*eV), (1.802*Angstrom, 4.5*eV), (1.836*Angstrom, 4.5*eV), (1.87*Angstrom, 4.5*eV), (1.904*Angstrom, 4.5*eV), (1.938*Angstrom, 4.5*eV), (1.972*Angstrom, 4.5*eV), (2.006*Angstrom, 4.5*eV), (2.04*Angstrom, 4.5*eV), (2.2*Angstrom, 0.0*eV), ], c_c_pps=[ (1.38737269686*Angstrom, 8.38888888889*eV), (1.40278794905*Angstrom, 8.205530733*eV), (1.41820320124*Angstrom, 8.02811909263*eV), (1.43361845342*Angstrom, 7.85639958377*eV), (1.44903370561*Angstrom, 7.69013128112*eV), (1.4644489578*Angstrom, 7.52908587258*eV), (1.47986420999*Angstrom, 7.373046875*eV), (1.49527946217*Angstrom, 7.22180890637*eV), (1.51069471436*Angstrom, 7.07517700958*eV), (1.52610996655*Angstrom, 6.93296602388*eV), (1.54152521874*Angstrom, 6.795*eV), (1.55694047092*Angstrom, 6.66111165572*eV), (1.57235572311*Angstrom, 6.53114186851*eV), (1.5877709753*Angstrom, 6.40493920256*eV), (1.60318622749*Angstrom, 6.28235946746*eV), (1.61860147967*Angstrom, 6.16326530612*eV), (1.63401673186*Angstrom, 6.0475258099*eV), (1.64943198405*Angstrom, 5.93501615862*eV), (1.66484723624*Angstrom, 5.82561728395*eV), (1.68026248842*Angstrom, 5.71921555425*eV), (1.69567774061*Angstrom, 5.61570247934*eV), (2.02941267988*Angstrom, 0.0*eV), ], c_c_ppp=[ (1.38737269686*Angstrom, -2.41666666667*eV), (1.40278794905*Angstrom, -2.36384494626*eV), (1.41820320124*Angstrom, -2.3127362949*eV), (1.43361845342*Angstrom, -2.26326742976*eV), (1.44903370561*Angstrom, -2.21536894522*eV), (1.4644489578*Angstrom, -2.16897506925*eV), (1.47986420999*Angstrom, -2.1240234375*eV), (1.49527946217*Angstrom, -2.08045488362*eV), (1.51069471436*Angstrom, -2.03821324448*eV), (1.52610996655*Angstrom, -1.99724517906*eV), (1.54152521874*Angstrom, -1.9575*eV), (1.55694047092*Angstrom, -1.91892951671*eV), (1.57235572311*Angstrom, -1.88148788927*eV), (1.5877709753*Angstrom, -1.84513149213*eV), (1.60318622749*Angstrom, -1.80981878698*eV), (1.61860147967*Angstrom, -1.77551020408*eV), (1.63401673186*Angstrom, -1.74216803133*eV), (1.64943198405*Angstrom, -1.70975631059*eV), (1.66484723624*Angstrom, -1.67824074074*eV), (1.68026248842*Angstrom, -1.64758858682*eV), (1.69567774061*Angstrom, -1.61776859504*eV), (2.02941267988*Angstrom, 0.0*eV), ], c_c_ps1s=[ (1.38737269686*Angstrom, 4.38941233823*eV), (1.40278794905*Angstrom, 4.29347179564*eV), (1.41820320124*Angstrom, 4.20064271499*eV), (1.43361845342*Angstrom, 4.1107919921*eV), (1.44903370561*Angstrom, 4.02379356492*eV), (1.4644489578*Angstrom, 3.93952797115*eV), (1.47986420999*Angstrom, 3.8578819379*eV), (1.49527946217*Angstrom, 3.77874800081*eV), (1.51069471436*Angstrom, 3.70202415032*eV), (1.52610996655*Angstrom, 3.62761350267*eV), (1.54152521874*Angstrom, 3.55542399397*eV), (1.55694047092*Angstrom, 3.48536809525*eV), (1.57235572311*Angstrom, 3.41736254707*eV), (1.5877709753*Angstrom, 3.35132811195*eV), (1.60318622749*Angstrom, 3.28718934353*eV), (1.61860147967*Angstrom, 3.22487437094*eV), (1.63401673186*Angstrom, 3.16431469737*eV), (1.64943198405*Angstrom, 3.10544501176*eV), (1.66484723624*Angstrom, 3.04820301266*eV), (1.68026248842*Angstrom, 2.9925292433*eV), (1.69567774061*Angstrom, 2.93836693716*eV), (2.02941267988*Angstrom, 0.0*eV), ], c_c_sss=[ (1.38737269686*Angstrom, -7.01388888889*eV), (1.40278794905*Angstrom, -6.86058447047*eV), (1.41820320124*Angstrom, -6.71225189036*eV), (1.43361845342*Angstrom, -6.56867845994*eV), (1.44903370561*Angstrom, -6.42966274332*eV), (1.4644489578*Angstrom, -6.29501385042*eV), (1.47986420999*Angstrom, -6.16455078125*eV), (1.49527946217*Angstrom, -6.03810181741*eV), (1.51069471436*Angstrom, -5.91550395668*eV), (1.52610996655*Angstrom, -5.79660238751*eV), (1.54152521874*Angstrom, -5.68125*eV), (1.55694047092*Angstrom, -5.56930693069*eV), (1.57235572311*Angstrom, -5.46064013841*eV), (1.5877709753*Angstrom, -5.35512300877*eV), (1.60318622749*Angstrom, -5.25263498521*eV), (1.61860147967*Angstrom, -5.15306122449*eV), (1.63401673186*Angstrom, -5.05629227483*eV), (1.64943198405*Angstrom, -4.962223775*eV), (1.66484723624*Angstrom, -4.87075617284*eV), (1.68026248842*Angstrom, -4.78179446175*eV), (1.69567774061*Angstrom, -4.69524793388*eV), (2.02941267988*Angstrom, 0.0*eV), ], h_c_sss=[ (1.36*Angstrom, -3.5*eV), (1.394*Angstrom, -3.5*eV), (1.428*Angstrom, -3.5*eV), (1.462*Angstrom, -3.5*eV), (1.496*Angstrom, -3.5*eV), (1.53*Angstrom, -3.5*eV), (1.564*Angstrom, -3.5*eV), (1.598*Angstrom, -3.5*eV), (1.632*Angstrom, -3.5*eV), (1.666*Angstrom, -3.5*eV), (1.7*Angstrom, -3.5*eV), (1.734*Angstrom, -3.5*eV), (1.768*Angstrom, -3.5*eV), (1.802*Angstrom, -3.5*eV), (1.836*Angstrom, -3.5*eV), (1.87*Angstrom, -3.5*eV), (1.904*Angstrom, -3.5*eV), (1.938*Angstrom, -3.5*eV), (1.972*Angstrom, -3.5*eV), (2.006*Angstrom, -3.5*eV), (2.04*Angstrom, -3.5*eV), (2.2*Angstrom, 0.0*eV), ], c_c_sps=[ (1.38737269686*Angstrom, 8.13668287706*eV), (1.40278794905*Angstrom, 7.95883725446*eV), (1.41820320124*Angstrom, 7.78675936959*eV), (1.43361845342*Angstrom, 7.62020248632*eV), (1.44903370561*Angstrom, 7.45893292261*eV), (1.4644489578*Angstrom, 7.30272923038*eV), (1.47986420999*Angstrom, 7.15138143492*eV), (1.49527946217*Angstrom, 7.00469032886*eV), (1.51069471436*Angstrom, 6.86246681635*eV), (1.52610996655*Angstrom, 6.72453130336*eV), (1.54152521874*Angstrom, 6.59071313042*eV), (1.55694047092*Angstrom, 6.46085004453*eV), (1.57235572311*Angstrom, 6.33478770706*eV), (1.5877709753*Angstrom, 6.21237923501*eV), (1.60318622749*Angstrom, 6.09348477295*eV), (1.61860147967*Angstrom, 5.97797109335*eV), (1.63401673186*Angstrom, 5.86571122323*eV), (1.64943198405*Angstrom, 5.75658409505*eV), (1.66484723624*Angstrom, 5.65047422018*eV), (1.68026248842*Angstrom, 5.54727138323*eV), (1.69567774061*Angstrom, 5.44687035572*eV), (2.02941267988*Angstrom, 0.0*eV), ], h_c_ss1s=[ (1.36*Angstrom, 0.0*eV), (1.394*Angstrom, 0.0*eV), (1.428*Angstrom, 0.0*eV), (1.462*Angstrom, 0.0*eV), (1.496*Angstrom, 0.0*eV), (1.53*Angstrom, 0.0*eV), (1.564*Angstrom, 0.0*eV), (1.598*Angstrom, 0.0*eV), (1.632*Angstrom, 0.0*eV), (1.666*Angstrom, 0.0*eV), (1.7*Angstrom, 0.0*eV), (1.734*Angstrom, 0.0*eV), (1.768*Angstrom, 0.0*eV), (1.802*Angstrom, 0.0*eV), (1.836*Angstrom, 0.0*eV), (1.87*Angstrom, 0.0*eV), (1.904*Angstrom, 0.0*eV), (1.938*Angstrom, 0.0*eV), (1.972*Angstrom, 0.0*eV), (2.006*Angstrom, 0.0*eV), (2.04*Angstrom, 0.0*eV), (2.2*Angstrom, 0.0*eV), ], ) #---------------------------------------- # Numerical Accuracy Settings #---------------------------------------- left_electrode_k_point_sampling = MonkhorstPackGrid( nc=222, ) left_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=left_electrode_k_point_sampling, density_mesh_cutoff=10.0*Hartree, ) right_electrode_k_point_sampling = MonkhorstPackGrid( nc=222, ) right_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=right_electrode_k_point_sampling, density_mesh_cutoff=10.0*Hartree, ) device_k_point_sampling = MonkhorstPackGrid( nc=222, ) device_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=device_k_point_sampling, density_mesh_cutoff=10.0*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 = MultigridSolver( boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()]] ) right_electrode_poisson_solver = MultigridSolver( 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], electrode_voltages=( 0.0*Volt, 0.1*Volt), ) device_configuration.setCalculator(calculator) nlsave('iv_characteristics_device_setup.py', device_configuration)