# ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [3.822015578154954, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.822015578154954, 0.0]*Angstrom vector_c = [0.0, 0.0, 4.526497402198999]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Silver, Silver, Silver, Silver] # Define coordinates left_electrode_coordinates = [[ 1.911007789077, 0. , 1.131332143953], [ 0. , 1.911007789077, 1.131332143953], [ 0. , 0. , 3.394580845052], [ 1.911007789077, 1.911007789077, 3.394580845052]]*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', 0.000197393280685) ]) left_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [3.822015578154954, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.822015578154954, 0.0]*Angstrom vector_c = [0.0, 0.0, 5.405146266228002]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Silicon, Silicon, Silicon, Silicon] # Define coordinates right_electrode_coordinates = [[ 0.000059814357, 1.911007789083, 0.936555174397], [ 0.000059814353, 0.000000000006, 2.287841740951], [ 1.911067603434, 0.000000000006, 3.639128307511], [ 1.91106760343 , 1.911007789083, 4.990414874065]]*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', 0.000197393280685) ]) right_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [3.822015578154954, 0.0, 0.0]*Angstrom vector_b = [0.0, 7.644031156309908, 0.0]*Angstrom vector_c = [0.0, 0.0, 148.70187870746526]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon] # Define coordinates central_region_coordinates = [[ 1.911007789077, 0. , 1.131332143953], [ 0. , 1.911007789077, 1.131332143953], [ 0. , 0. , 3.394580845052], [ 1.911007789077, 1.911007789077, 3.394580845052], [ 1.911007789077, 0. , 5.657829546152], [ 0. , 1.911007789077, 5.657829546152], [ 0. , 0. , 7.921078247251], [ 1.911007789077, 1.911007789077, 7.921078247251], [ 1.911007789077, 3.822015578155, 1.131332143953], [ 0. , 5.733023367232, 1.131332143953], [ 0. , 3.822015578155, 3.394580845052], [ 1.911007789077, 5.733023367232, 3.394580845052], [ 1.911007789077, 3.822015578155, 5.657829546152], [ 0. , 5.733023367232, 5.657829546152], [ 0. , 3.822015578155, 7.921078247251], [ 1.911007789077, 5.733023367232, 7.921078247251], [ 1.911007789077, 0. , 10.184326948351], [ 0. , 1.911007789077, 10.184326948351], [ 1.911007789077, 3.822015578155, 10.184326948351], [ 0. , 5.733023367232, 10.184326948351], [ 0. , 0. , 12.44757564945 ], [ 1.911007789077, 1.911007789077, 12.44757564945 ], [ 0. , 3.822015578155, 12.44757564945 ], [ 1.911007789077, 5.733023367232, 12.44757564945 ], [ 1.911007789077, 0. , 14.71082435055 ], [ 0. , 1.911007789077, 14.71082435055 ], [ 1.911007789077, 3.822015578155, 14.71082435055 ], [ 0. , 5.733023367232, 14.71082435055 ], [ 0. , 0. , 16.974073051649], [ 1.911007789077, 1.911007789077, 16.974073051649], [ 0. , 3.822015578155, 16.974073051649], [ 1.911007789077, 5.733023367232, 16.974073051649], [ 1.911007789077, 0. , 19.237321752749], [ 0. , 1.911007789077, 19.237321752749], [ 1.911007789077, 3.822015578155, 19.237321752749], [ 0. , 5.733023367232, 19.237321752749], [ 0. , 0. , 21.500570453848], [ 1.911007789077, 1.911007789077, 21.500570453848], [ 0. , 3.822015578155, 21.500570453848], [ 1.911007789077, 5.733023367232, 21.500570453848], [ -0.000000078696, 5.733026454941, 23.794103960939], [ -0.000000078698, 1.911004701815, 23.794103960969], [ 1.911007867027, 3.822015577935, 23.807626580773], [ 1.911007865153, -0.000000000116, 23.807664082005], [ 1.911007753676, 5.73352648383 , 25.982162651269], [ 1.911007753676, 1.910504672792, 25.982162651342], [ 0.000000141082, -0.000000000016, 26.361537403865], [ 0.000000184254, 3.822015578171, 26.362151791583], [ 1.911008042482, -0.000000000012, 28.025702850528], [ 1.911008026535, 3.822015578149, 28.025929240167], [ 1.911007827796, 5.73364687088 , 29.374166378321], [ 1.911007827787, 1.910384285454, 29.374166378325], [ 0.000001042824, 5.732978267279, 30.732062558598], [ 0.000001042833, 1.911052889105, 30.732062558605], [ -0.000037850128, 3.822015578108, 32.079504493591], [ -0.000038934408, -0.000000000031, 32.08001157524 ], [ 1.911067603434, 0.000000000006, 33.427789157961], [ 1.911067603434, 3.822015578161, 33.427789157961], [ 1.91106760343 , 1.911007789083, 34.779075724515], [ 1.91106760343 , 5.733023367238, 34.779075724515], [ 0.000059814357, 1.911007789083, 36.130362291075], [ 0.000059814357, 5.733023367238, 36.130362291075], [ 0.000059814353, 0.000000000006, 37.481648857629], [ 0.000059814353, 3.822015578161, 37.481648857629], [ 1.911067603434, 0.000000000006, 38.832935424189], [ 1.911067603434, 3.822015578161, 38.832935424189], [ 1.91106760343 , 1.911007789083, 40.184221990743], [ 1.91106760343 , 5.733023367238, 40.184221990743], [ 0.000059814357, 1.911007789083, 41.535508557303], [ 0.000059814357, 5.733023367238, 41.535508557303], [ 0.000059814353, 0.000000000006, 42.886795123857], [ 0.000059814353, 3.822015578161, 42.886795123857], [ 1.911067603434, 0.000000000006, 44.238081690416], [ 1.911067603434, 3.822015578161, 44.238081690416], [ 1.91106760343 , 1.911007789083, 45.589368256971], [ 1.91106760343 , 5.733023367238, 45.589368256971], [ 0.000059814357, 1.911007789083, 46.940654823531], [ 0.000059814357, 5.733023367238, 46.940654823531], [ 0.000059814353, 0.000000000006, 48.291941390085], [ 0.000059814353, 3.822015578161, 48.291941390085], [ 1.911067603434, 0.000000000006, 49.643227956645], [ 1.911067603434, 3.822015578161, 49.643227956645], [ 1.91106760343 , 1.911007789083, 50.994514523199], [ 1.91106760343 , 5.733023367238, 50.994514523199], [ 0.000059814357, 1.911007789083, 52.345801089759], [ 0.000059814357, 5.733023367238, 52.345801089759], [ 0.000059814353, 0.000000000006, 53.697087656313], [ 0.000059814353, 3.822015578161, 53.697087656313], [ 1.911067603434, 0.000000000006, 55.048374222873], [ 1.911067603434, 3.822015578161, 55.048374222873], [ 1.91106760343 , 1.911007789083, 56.399660789427], [ 1.91106760343 , 5.733023367238, 56.399660789427], [ 0.000059814357, 1.911007789083, 57.750947355987], [ 0.000059814357, 5.733023367238, 57.750947355987], [ 0.000059814353, 0.000000000006, 59.102233922541], [ 0.000059814353, 3.822015578161, 59.102233922541], [ 1.911067603434, 0.000000000006, 60.453520489101], [ 1.911067603434, 3.822015578161, 60.453520489101], [ 1.91106760343 , 1.911007789083, 61.804807055655], [ 1.91106760343 , 5.733023367238, 61.804807055655], [ 0.000059814357, 1.911007789083, 63.156093622215], [ 0.000059814357, 5.733023367238, 63.156093622215], [ 0.000059814353, 0.000000000006, 64.507380188769], [ 0.000059814353, 3.822015578161, 64.507380188769], [ 1.911067603434, 0.000000000006, 65.858666755329], [ 1.911067603434, 3.822015578161, 65.858666755329], [ 1.91106760343 , 1.911007789083, 67.209953321883], [ 1.91106760343 , 5.733023367238, 67.209953321883], [ 0.000059814357, 1.911007789083, 68.561239888443], [ 0.000059814357, 5.733023367238, 68.561239888443], [ 0.000059814353, 0.000000000006, 69.912526454997], [ 0.000059814353, 3.822015578161, 69.912526454997], [ 1.911067603434, 0.000000000006, 71.263813021557], [ 1.911067603434, 3.822015578161, 71.263813021557], [ 1.91106760343 , 1.911007789083, 72.615099588111], [ 1.91106760343 , 5.733023367238, 72.615099588111], [ 0.000059814357, 1.911007789083, 73.966386154671], [ 0.000059814357, 5.733023367238, 73.966386154671], [ 0.000059814353, 0.000000000006, 75.317672721225], [ 0.000059814353, 3.822015578161, 75.317672721225], [ 1.911067603434, 0.000000000006, 76.668959287785], [ 1.911067603434, 3.822015578161, 76.668959287785], [ 1.91106760343 , 1.911007789083, 78.020245854339], [ 1.91106760343 , 5.733023367238, 78.020245854339], [ 0.000059814357, 1.911007789083, 79.371532420899], [ 0.000059814357, 5.733023367238, 79.371532420899], [ 0.000059814353, 0.000000000006, 80.722818987453], [ 0.000059814353, 3.822015578161, 80.722818987453], [ 1.911067603434, 0.000000000006, 82.074105554013], [ 1.911067603434, 3.822015578161, 82.074105554013], [ 1.91106760343 , 1.911007789083, 83.425392120567], [ 1.91106760343 , 5.733023367238, 83.425392120567], [ 0.000059814357, 1.911007789083, 84.776678687127], [ 0.000059814357, 5.733023367238, 84.776678687127], [ 0.000059814353, 0.000000000006, 86.127965253681], [ 0.000059814353, 3.822015578161, 86.127965253681], [ 1.911067603434, 0.000000000006, 87.479251820241], [ 1.911067603434, 3.822015578161, 87.479251820241], [ 1.91106760343 , 1.911007789083, 88.830538386794], [ 1.91106760343 , 5.733023367238, 88.830538386794], [ 0.000059814357, 1.911007789083, 90.181824953354], [ 0.000059814357, 5.733023367238, 90.181824953354], [ 0.000059814353, 0.000000000006, 91.533111519908], [ 0.000059814353, 3.822015578161, 91.533111519908], [ 1.911067603434, 0.000000000006, 92.884398086468], [ 1.911067603434, 3.822015578161, 92.884398086468], [ 1.91106760343 , 1.911007789083, 94.235684653022], [ 1.91106760343 , 5.733023367238, 94.235684653022], [ 0.000059814357, 1.911007789083, 95.586971219582], [ 0.000059814357, 5.733023367238, 95.586971219582], [ 0.000059814353, 0.000000000006, 96.938257786136], [ 0.000059814353, 3.822015578161, 96.938257786136], [ 1.911067603434, 0.000000000006, 98.289544352696], [ 1.911067603434, 3.822015578161, 98.289544352696], [ 1.91106760343 , 1.911007789083, 99.64083091925 ], [ 1.91106760343 , 5.733023367238, 99.64083091925 ], [ 0.000059814357, 1.911007789083, 100.99211748581 ], [ 0.000059814357, 5.733023367238, 100.99211748581 ], [ 0.000059814353, 0.000000000006, 102.343404052364], [ 0.000059814353, 3.822015578161, 102.343404052364], [ 1.911067603434, 0.000000000006, 103.694690618924], [ 1.911067603434, 3.822015578161, 103.694690618924], [ 1.91106760343 , 1.911007789083, 105.045977185478], [ 1.91106760343 , 5.733023367238, 105.045977185478], [ 0.000059814357, 1.911007789083, 106.397263752038], [ 0.000059814357, 5.733023367238, 106.397263752038], [ 0.000059814353, 0.000000000006, 107.748550318592], [ 0.000059814353, 3.822015578161, 107.748550318592], [ 1.911067603434, 0.000000000006, 109.099836885152], [ 1.911067603434, 3.822015578161, 109.099836885152], [ 1.91106760343 , 1.911007789083, 110.451123451706], [ 1.91106760343 , 5.733023367238, 110.451123451706], [ 0.000059814357, 1.911007789083, 111.802410018266], [ 0.000059814357, 5.733023367238, 111.802410018266], [ 0.000059814353, 0.000000000006, 113.15369658482 ], [ 0.000059814353, 3.822015578161, 113.15369658482 ], [ 1.911067603434, 0.000000000006, 114.50498315138 ], [ 1.911067603434, 3.822015578161, 114.50498315138 ], [ 1.91106760343 , 1.911007789083, 115.856269717934], [ 1.91106760343 , 5.733023367238, 115.856269717934], [ 0.000059814357, 1.911007789083, 117.207556284494], [ 0.000059814357, 5.733023367238, 117.207556284494], [ 0.000059814353, 0.000000000006, 118.558842851048], [ 0.000059814353, 3.822015578161, 118.558842851048], [ 1.911067603434, 0.000000000006, 119.910129417608], [ 1.911067603434, 3.822015578161, 119.910129417608], [ 1.91106760343 , 1.911007789083, 121.261415984162], [ 1.91106760343 , 5.733023367238, 121.261415984162], [ 0.000059814357, 1.911007789083, 122.612702550722], [ 0.000059814357, 5.733023367238, 122.612702550722], [ 0.000059814353, 0.000000000006, 123.963989117276], [ 0.000059814353, 3.822015578161, 123.963989117276], [ 1.911067603434, 0.000000000006, 125.315275683836], [ 1.911067603434, 3.822015578161, 125.315275683836], [ 1.91106760343 , 1.911007789083, 126.66656225039 ], [ 1.91106760343 , 5.733023367238, 126.66656225039 ], [ 0.000059814357, 1.911007789083, 128.01784881695 ], [ 0.000059814357, 5.733023367238, 128.01784881695 ], [ 0.000059814353, 0.000000000006, 129.369135383504], [ 0.000059814353, 3.822015578161, 129.369135383504], [ 1.911067603434, 0.000000000006, 130.720421950064], [ 1.911067603434, 3.822015578161, 130.720421950064], [ 1.91106760343 , 1.911007789083, 132.071708516618], [ 1.91106760343 , 5.733023367238, 132.071708516618], [ 0.000059814357, 1.911007789083, 133.422995083178], [ 0.000059814357, 5.733023367238, 133.422995083178], [ 0.000059814353, 0.000000000006, 134.774281649732], [ 0.000059814353, 3.822015578161, 134.774281649732], [ 1.911067603434, 0.000000000006, 136.125568216292], [ 1.911067603434, 3.822015578161, 136.125568216292], [ 1.91106760343 , 1.911007789083, 137.476854782846], [ 1.91106760343 , 5.733023367238, 137.476854782846], [ 0.000059814357, 1.911007789083, 138.828141349406], [ 0.000059814353, 0.000000000006, 140.17942791596 ], [ 1.911067603434, 0.000000000006, 141.53071448252 ], [ 1.91106760343 , 1.911007789083, 142.882001049074], [ 0.000059814357, 1.911007789083, 144.233287615634], [ 0.000059814353, 0.000000000006, 145.584574182188], [ 1.911067603434, 0.000000000006, 146.935860748748], [ 1.91106760343 , 1.911007789083, 148.287147315302], [ 0.000059814357, 5.733023367238, 138.828141349406], [ 0.000059814353, 3.822015578161, 140.17942791596 ], [ 1.911067603434, 3.822015578161, 141.53071448252 ], [ 1.91106760343 , 5.733023367238, 142.882001049074], [ 0.000059814357, 5.733023367238, 144.233287615634], [ 0.000059814353, 3.822015578161, 145.584574182188], [ 1.911067603434, 3.822015578161, 146.935860748748], [ 1.91106760343 , 5.733023367238, 148.287147315302]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', 0.000197393280685) ]) central_region.setExternalPotential(external_potential) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode], equivalent_electrode_lengths=[9.052994804398, 10.810292532456]*Angstrom, transverse_electrode_repetitions=[[1, 2], [1, 2]], ) # Add tags device_configuration.addTags('Left Interface 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]) device_configuration.addTags('Right Interface 0', [ 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, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 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]) device_configuration.addTags('Right electrode', []) device_configuration.addTags('doping_0', [ 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, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 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])