setVerbosity(MinimalLog) # ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [10.7354, 0.0, 0.0]*Angstrom vector_b = [0.0, 10.7354, 0.0]*Angstrom vector_c = [0.0, 0.0, 7.3673377713]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen] # Define coordinates left_electrode_coordinates = [[ 1.05721411446 , 2.256315911079, 0.613865557175], [ 3.741059114458, 2.256315911079, 0.613865557175], [ 6.424904114467, 2.256315911079, 0.613865557175], [ 9.108749114465, 2.256315911079, 0.613865557175], [ 2.399137975444, 4.940163228088, 0.613865557175], [ 5.082982975453, 4.940163228088, 0.613865557175], [ 7.766827975451, 4.940163228088, 0.613865557175], [ 10.45067297545 , 4.940163228088, 0.613865557175], [ 1.05721411446 , 7.624005911086, 0.613865557175], [ 3.741059114458, 7.624005911086, 0.613865557175], [ 6.424904114467, 7.624005911086, 0.613865557175], [ 9.108749114465, 7.624005911086, 0.613865557175], [ 2.399137975444, 10.307853228084, 0.613865557175], [ 5.082982975453, 10.307853228084, 0.613865557175], [ 7.766827975451, 10.307853228084, 0.613865557175], [ 10.45067297545 , 10.307853228084, 0.613865557175], [ 1.05721411446 , 0.467069000413, 1.841755185725], [ 3.741059114458, 0.467069000413, 1.841755185725], [ 6.424904114467, 0.467069000413, 1.841755185725], [ 9.108749114465, 0.467069000413, 1.841755185725], [ 2.399137975444, 3.150931683419, 1.841755185725], [ 5.082982975453, 3.150931683419, 1.841755185725], [ 7.766827975451, 3.150931683419, 1.841755185725], [ 10.45067297545 , 3.150931683419, 1.841755185725], [ 1.05721411446 , 5.834779000417, 1.841755185725], [ 3.741059114458, 5.834779000417, 1.841755185725], [ 6.424904114467, 5.834779000417, 1.841755185725], [ 9.108749114465, 5.834779000417, 1.841755185725], [ 2.399137975444, 8.518621683415, 1.841755185725], [ 5.082982975453, 8.518621683415, 1.841755185725], [ 7.766827975451, 8.518621683415, 1.841755185725], [ 10.45067297545 , 8.518621683415, 1.841755185725], [ 2.399137975444, 1.361684772753, 3.069644814275], [ 5.082982975453, 1.361684772753, 3.069644814275], [ 7.766827975451, 1.361684772753, 3.069644814275], [ 10.45067297545 , 1.361684772753, 3.069644814275], [ 1.05721411446 , 4.045547455748, 3.069644814275], [ 3.741059114458, 4.045547455748, 3.069644814275], [ 6.424904114467, 4.045547455748, 3.069644814275], [ 9.108749114465, 4.045547455748, 3.069644814275], [ 2.399137975444, 6.729394772746, 3.069644814275], [ 5.082982975453, 6.729394772746, 3.069644814275], [ 7.766827975451, 6.729394772746, 3.069644814275], [ 10.45067297545 , 6.729394772746, 3.069644814275], [ 1.05721411446 , 9.413237455755, 3.069644814275], [ 3.741059114458, 9.413237455755, 3.069644814275], [ 6.424904114467, 9.413237455755, 3.069644814275], [ 9.108749114465, 9.413237455755, 3.069644814275], [ 1.05721411446 , 2.256315911079, 4.297534442825], [ 3.741059114458, 2.256315911079, 4.297534442825], [ 6.424904114467, 2.256315911079, 4.297534442825], [ 9.108749114465, 2.256315911079, 4.297534442825], [ 2.399137975444, 4.940163228088, 4.297534442825], [ 5.082982975453, 4.940163228088, 4.297534442825], [ 7.766827975451, 4.940163228088, 4.297534442825], [ 10.45067297545 , 4.940163228088, 4.297534442825], [ 1.05721411446 , 7.624005911086, 4.297534442825], [ 3.741059114458, 7.624005911086, 4.297534442825], [ 6.424904114467, 7.624005911086, 4.297534442825], [ 9.108749114465, 7.624005911086, 4.297534442825], [ 2.399137975444, 10.307853228084, 4.297534442825], [ 5.082982975453, 10.307853228084, 4.297534442825], [ 7.766827975451, 10.307853228084, 4.297534442825], [ 10.45067297545 , 10.307853228084, 4.297534442825], [ 1.05721411446 , 0.467069000413, 5.525424071375], [ 3.741059114458, 0.467069000413, 5.525424071375], [ 6.424904114467, 0.467069000413, 5.525424071375], [ 9.108749114465, 0.467069000413, 5.525424071375], [ 2.399137975444, 3.150931683419, 5.525424071375], [ 5.082982975453, 3.150931683419, 5.525424071375], [ 7.766827975451, 3.150931683419, 5.525424071375], [ 10.45067297545 , 3.150931683419, 5.525424071375], [ 1.05721411446 , 5.834779000417, 5.525424071375], [ 3.741059114458, 5.834779000417, 5.525424071375], [ 6.424904114467, 5.834779000417, 5.525424071375], [ 9.108749114465, 5.834779000417, 5.525424071375], [ 2.399137975444, 8.518621683415, 5.525424071375], [ 5.082982975453, 8.518621683415, 5.525424071375], [ 7.766827975451, 8.518621683415, 5.525424071375], [ 10.45067297545 , 8.518621683415, 5.525424071375], [ 2.399137975444, 1.361684772753, 6.753313699925], [ 5.082982975453, 1.361684772753, 6.753313699925], [ 7.766827975451, 1.361684772753, 6.753313699925], [ 10.45067297545 , 1.361684772753, 6.753313699925], [ 1.05721411446 , 4.045547455748, 6.753313699925], [ 3.741059114458, 4.045547455748, 6.753313699925], [ 6.424904114467, 4.045547455748, 6.753313699925], [ 9.108749114465, 4.045547455748, 6.753313699925], [ 2.399137975444, 6.729394772746, 6.753313699925], [ 5.082982975453, 6.729394772746, 6.753313699925], [ 7.766827975451, 6.729394772746, 6.753313699925], [ 10.45067297545 , 6.729394772746, 6.753313699925], [ 1.05721411446 , 9.413237455755, 6.753313699925], [ 3.741059114458, 9.413237455755, 6.753313699925], [ 6.424904114467, 9.413237455755, 6.753313699925], [ 9.108749114465, 9.413237455755, 6.753313699925]]*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', -0.000782388), ('doping_1', -0.000782388) ]) left_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [10.7354, 0.0, 0.0]*Angstrom vector_b = [0.0, 10.7354, 0.0]*Angstrom vector_c = [0.0, 0.0, 5.430599999890006]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [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 right_electrode_coordinates = [[ 5.047173817907, 0.231674013717, 0.67842500019 ], [ 10.414863817904, 0.231674013717, 0.67842500019 ], [ 2.363328817909, 2.915519013715, 0.67842500019 ], [ 7.731018817906, 2.915519013715, 0.67842500019 ], [ 5.047173817907, 5.599364013724, 0.67842500019 ], [ 10.414863817904, 5.599364013724, 0.67842500019 ], [ 2.363328817909, 8.283209013722, 0.67842500019 ], [ 7.731018817906, 8.283209013722, 0.67842500019 ], [ 1.021406317905, 1.573596513722, 2.03607500013 ], [ 6.389096317912, 1.573596513722, 2.03607500013 ], [ 3.705251317903, 4.25744151372 , 2.03607500013 ], [ 9.07294131791 , 4.25744151372 , 2.03607500013 ], [ 1.021406317905, 6.941286513718, 2.03607500013 ], [ 6.389096317912, 6.941286513718, 2.03607500013 ], [ 3.705251317903, 9.625131513716, 2.03607500013 ], [ 9.07294131791 , 9.625131513716, 2.03607500013 ], [ 2.363328817909, 0.231674013717, 3.3937250002 ], [ 7.731018817906, 0.231674013717, 3.3937250002 ], [ 5.047173817907, 2.915519013715, 3.3937250002 ], [ 10.414863817904, 2.915519013715, 3.3937250002 ], [ 2.363328817909, 5.599364013724, 3.3937250002 ], [ 7.731018817906, 5.599364013724, 3.3937250002 ], [ 5.047173817907, 8.283209013722, 3.3937250002 ], [ 10.414863817904, 8.283209013722, 3.3937250002 ], [ 3.705251317903, 1.573596513722, 4.75137500014 ], [ 9.07294131791 , 1.573596513722, 4.75137500014 ], [ 1.021406317905, 4.25744151372 , 4.75137500014 ], [ 6.389096317912, 4.25744151372 , 4.75137500014 ], [ 3.705251317903, 6.941286513718, 4.75137500014 ], [ 9.07294131791 , 6.941286513718, 4.75137500014 ], [ 1.021406317905, 9.625131513716, 4.75137500014 ], [ 6.389096317912, 9.625131513716, 4.75137500014 ]]*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', -0.000782388), ('doping_1', -0.000782388) ]) right_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [10.7354, 0.0, 0.0]*Angstrom vector_b = [0.0, 10.7354, 0.0]*Angstrom vector_c = [0.0, 0.0, 108.52404442891502]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, 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, 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 = [[ 1.05721411446 , 2.256315911079, 0.613865557175], [ 3.741059114458, 2.256315911079, 0.613865557175], [ 6.424904114467, 2.256315911079, 0.613865557175], [ 9.108749114465, 2.256315911079, 0.613865557175], [ 2.399137975444, 4.940163228088, 0.613865557175], [ 5.082982975453, 4.940163228088, 0.613865557175], [ 7.766827975451, 4.940163228088, 0.613865557175], [ 10.45067297545 , 4.940163228088, 0.613865557175], [ 1.05721411446 , 7.624005911086, 0.613865557175], [ 3.741059114458, 7.624005911086, 0.613865557175], [ 6.424904114467, 7.624005911086, 0.613865557175], [ 9.108749114465, 7.624005911086, 0.613865557175], [ 2.399137975444, 10.307853228084, 0.613865557175], [ 5.082982975453, 10.307853228084, 0.613865557175], [ 7.766827975451, 10.307853228084, 0.613865557175], [ 10.45067297545 , 10.307853228084, 0.613865557175], [ 1.05721411446 , 0.467069000413, 1.841755185725], [ 3.741059114458, 0.467069000413, 1.841755185725], [ 6.424904114467, 0.467069000413, 1.841755185725], [ 9.108749114465, 0.467069000413, 1.841755185725], [ 2.399137975444, 3.150931683419, 1.841755185725], [ 5.082982975453, 3.150931683419, 1.841755185725], [ 7.766827975451, 3.150931683419, 1.841755185725], [ 10.45067297545 , 3.150931683419, 1.841755185725], [ 1.05721411446 , 5.834779000417, 1.841755185725], [ 3.741059114458, 5.834779000417, 1.841755185725], [ 6.424904114467, 5.834779000417, 1.841755185725], [ 9.108749114465, 5.834779000417, 1.841755185725], [ 2.399137975444, 8.518621683415, 1.841755185725], [ 5.082982975453, 8.518621683415, 1.841755185725], [ 7.766827975451, 8.518621683415, 1.841755185725], [ 10.45067297545 , 8.518621683415, 1.841755185725], [ 2.399137975444, 1.361684772753, 3.069644814275], [ 5.082982975453, 1.361684772753, 3.069644814275], [ 7.766827975451, 1.361684772753, 3.069644814275], [ 10.45067297545 , 1.361684772753, 3.069644814275], [ 1.05721411446 , 4.045547455748, 3.069644814275], [ 3.741059114458, 4.045547455748, 3.069644814275], [ 6.424904114467, 4.045547455748, 3.069644814275], [ 9.108749114465, 4.045547455748, 3.069644814275], [ 2.399137975444, 6.729394772746, 3.069644814275], [ 5.082982975453, 6.729394772746, 3.069644814275], [ 7.766827975451, 6.729394772746, 3.069644814275], [ 10.45067297545 , 6.729394772746, 3.069644814275], [ 1.05721411446 , 9.413237455755, 3.069644814275], [ 3.741059114458, 9.413237455755, 3.069644814275], [ 6.424904114467, 9.413237455755, 3.069644814275], [ 9.108749114465, 9.413237455755, 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6.389096317912, 4.25744151372 , 96.983619429385], [ 3.705251317903, 6.941286513718, 96.983619429385], [ 9.07294131791 , 6.941286513718, 96.983619429385], [ 1.021406317905, 9.625131513716, 96.983619429385], [ 6.389096317912, 9.625131513716, 96.983619429385], [ 5.047173817907, 0.231674013717, 98.341269429325], [ 10.414863817904, 0.231674013717, 98.341269429325], [ 2.363328817909, 2.915519013715, 98.341269429325], [ 7.731018817906, 2.915519013715, 98.341269429325], [ 5.047173817907, 5.599364013724, 98.341269429325], [ 10.414863817904, 5.599364013724, 98.341269429325], [ 2.363328817909, 8.283209013722, 98.341269429325], [ 7.731018817906, 8.283209013722, 98.341269429325], [ 1.021406317905, 1.573596513722, 99.698919429265], [ 6.389096317912, 1.573596513722, 99.698919429265], [ 3.705251317903, 4.25744151372 , 99.698919429265], [ 9.07294131791 , 4.25744151372 , 99.698919429265], [ 1.021406317905, 6.941286513718, 99.698919429265], [ 6.389096317912, 6.941286513718, 99.698919429265], [ 3.705251317903, 9.625131513716, 99.698919429265], [ 9.07294131791 , 9.625131513716, 99.698919429265], [ 2.363328817909, 0.231674013717, 101.056569429335], [ 7.731018817906, 0.231674013717, 101.056569429335], [ 5.047173817907, 2.915519013715, 101.056569429335], [ 10.414863817904, 2.915519013715, 101.056569429335], [ 2.363328817909, 5.599364013724, 101.056569429335], [ 7.731018817906, 5.599364013724, 101.056569429335], [ 5.047173817907, 8.283209013722, 101.056569429335], [ 10.414863817904, 8.283209013722, 101.056569429335], [ 3.705251317903, 1.573596513722, 102.414219429275], [ 9.07294131791 , 1.573596513722, 102.414219429275], [ 1.021406317905, 4.25744151372 , 102.414219429275], [ 6.389096317912, 4.25744151372 , 102.414219429275], [ 3.705251317903, 6.941286513718, 102.414219429275], [ 9.07294131791 , 6.941286513718, 102.414219429275], [ 1.021406317905, 9.625131513716, 102.414219429275], [ 6.389096317912, 9.625131513716, 102.414219429275], [ 5.047173817907, 0.231674013717, 103.771869429215], [ 10.414863817904, 0.231674013717, 103.771869429215], [ 2.363328817909, 2.915519013715, 103.771869429215], [ 7.731018817906, 2.915519013715, 103.771869429215], [ 5.047173817907, 5.599364013724, 103.771869429215], [ 10.414863817904, 5.599364013724, 103.771869429215], [ 2.363328817909, 8.283209013722, 103.771869429215], [ 7.731018817906, 8.283209013722, 103.771869429215], [ 1.021406317905, 1.573596513722, 105.129519429155], [ 6.389096317912, 1.573596513722, 105.129519429155], [ 3.705251317903, 4.25744151372 , 105.129519429155], [ 9.07294131791 , 4.25744151372 , 105.129519429155], [ 1.021406317905, 6.941286513718, 105.129519429155], [ 6.389096317912, 6.941286513718, 105.129519429155], [ 3.705251317903, 9.625131513716, 105.129519429155], [ 9.07294131791 , 9.625131513716, 105.129519429155], [ 2.363328817909, 0.231674013717, 106.487169429225], [ 7.731018817906, 0.231674013717, 106.487169429225], [ 5.047173817907, 2.915519013715, 106.487169429225], [ 10.414863817904, 2.915519013715, 106.487169429225], [ 2.363328817909, 5.599364013724, 106.487169429225], [ 7.731018817906, 5.599364013724, 106.487169429225], [ 5.047173817907, 8.283209013722, 106.487169429225], [ 10.414863817904, 8.283209013722, 106.487169429225], [ 3.705251317903, 1.573596513722, 107.844819429165], [ 9.07294131791 , 1.573596513722, 107.844819429165], [ 1.021406317905, 4.25744151372 , 107.844819429165], [ 6.389096317912, 4.25744151372 , 107.844819429165], [ 3.705251317903, 6.941286513718, 107.844819429165], [ 9.07294131791 , 6.941286513718, 107.844819429165], [ 1.021406317905, 9.625131513716, 107.844819429165], [ 6.389096317912, 9.625131513716, 107.844819429165]]*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', -0.000782388), ('doping_1', -0.000782388) ]) central_region.setExternalPotential(external_potential) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode], equivalent_electrode_lengths=[14.7346755426, 16.29179999967]*Angstrom, transverse_electrode_repetitions=[[1, 1], [1, 1]], ) # Add tags device_configuration.addTags('Selection 0', [636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 677, 678, 679, 680, 681, 682, 683, 684, 685, 686, 687, 688, 689, 690, 691, 692, 693, 694, 695, 696, 697, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 710, 711, 712, 713, 714, 715, 716, 717, 718, 719, 720, 721, 722, 723, 724, 725, 726, 727, 728, 729, 730, 731, 732, 733, 734, 735, 736, 737, 738, 739, 740, 741, 742, 743, 744, 745, 746, 747, 748, 749, 750, 751, 752, 753, 754, 755, 756, 757, 758, 759, 760, 761, 762, 763, 764, 765, 766, 767, 768, 769, 770, 771, 772, 773, 774, 775, 776, 777, 778, 779, 780, 781, 782, 783, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 796, 797, 798, 799, 800, 801, 802, 803, 804, 805, 806, 807, 808, 809, 810, 811, 812, 813, 814, 815, 816, 817, 818, 819, 828, 829, 830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 840, 841, 842, 843, 844, 845, 846, 847, 848, 849, 850, 851, 860, 861, 862, 863, 864, 865, 866, 867, 868, 869, 870, 871, 872, 873, 874, 875, 876, 877, 878, 879, 880, 881, 882, 883, 892, 893, 894, 895, 896, 897, 898, 899, 900, 901, 902, 903, 904, 905, 906, 907, 908, 909, 910, 911, 912, 913, 914, 915]) device_configuration.addTags('Selection 1', [ 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, 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, 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]) device_configuration.addTags('doping_1', [596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 677, 678, 679, 680, 681, 682, 683, 684, 685, 686, 687, 688, 689, 690, 691, 692, 693, 694, 695, 696, 697, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 710, 711, 712, 713, 714, 715, 716, 717, 718, 719, 720, 721, 722, 723, 724, 725, 726, 727, 728, 729, 730, 731, 732, 733, 734, 735, 736, 737, 738, 739, 740, 741, 742, 743, 744, 745, 746, 747, 748, 749, 750, 751, 752, 753, 754, 755, 756, 757, 758, 759, 760, 761, 762, 763, 764, 765, 766, 767, 768, 769, 770, 771, 772, 773, 774, 775, 776, 777, 778, 779, 780, 781, 782, 783, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 796, 797, 798, 799, 800, 801, 802, 803, 804, 805, 806, 807, 808, 809, 810, 811, 812, 813, 814, 815, 816, 817, 818, 819, 820, 821, 822, 823, 824, 825, 826, 827, 828, 829, 830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 840, 841, 842, 843, 844, 845, 846, 847, 848, 849, 850, 851, 852, 853, 854, 855, 856, 857, 858, 859, 860, 861, 862, 863, 864, 865, 866, 867, 868, 869, 870, 871, 872, 873, 874, 875, 876, 877, 878, 879, 880, 881, 882, 883, 884, 885, 886, 887, 888, 889, 890, 891, 892, 893, 894, 895, 896, 897, 898, 899, 900, 901, 902, 903, 904, 905, 906, 907, 908, 909, 910, 911, 912, 913, 914, 915]) # %% Set DeviceLCAOCalculator # %% DeviceLCAOCalculator # ---------------------------------------- # Exchange-Correlation # ---------------------------------------- exchange_correlation = HybridGGA.HSE06 # ---------------------------------------- # Basis Set # ---------------------------------------- # Basis set for Nitrogen nitrogen_2s = ConfinedOrbital( principal_quantum_number=2, angular_momentum=0, radial_cutoff_radius=4.05210324931 * Bohr, confinement_start_radius=3.24168259945 * Bohr, additional_charge=0, confinement_strength=24.6785419441 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) nitrogen_2p = ConfinedOrbital( principal_quantum_number=2, angular_momentum=1, radial_cutoff_radius=4.95947055261 * Bohr, confinement_start_radius=3.96757644209 * Bohr, additional_charge=0, confinement_strength=20.1634426375 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) nitrogen_2p_polarization = PolarizationOrbital(nitrogen_2p) NitrogenBasis = BasisSet( element=PeriodicTable.Nitrogen, orbitals=[nitrogen_2s, nitrogen_2p, nitrogen_2p_polarization], occupations=[2.0, 3.0, 0.0], hubbard_u=[0.0, 0.0, 0.0] * eV, dft_half_parameters=Automatic, filling_method=SphericalSymmetric, onsite_spin_orbit_split=[0.0, 0.0, 0.0] * eV, pseudopotential=NormConservingPseudoPotential("normconserving/N.GGAPBE.zip"), ) # Basis set for Oxygen oxygen_2s = ConfinedOrbital( principal_quantum_number=2, angular_momentum=0, radial_cutoff_radius=3.6729858966 * Bohr, confinement_start_radius=2.93838871728 * Bohr, additional_charge=0, confinement_strength=27.2258056021 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) oxygen_2p = ConfinedOrbital( principal_quantum_number=2, angular_momentum=1, radial_cutoff_radius=4.49481826797 * Bohr, confinement_start_radius=3.59585461438 * Bohr, additional_charge=0, confinement_strength=22.2478405217 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) oxygen_2p_polarization = PolarizationOrbital(oxygen_2p) OxygenBasis = BasisSet( element=PeriodicTable.Oxygen, orbitals=[oxygen_2s, oxygen_2p, oxygen_2p_polarization], occupations=[2.0, 4.0, 0.0], hubbard_u=[0.0, 0.0, 0.0] * eV, dft_half_parameters=Automatic, filling_method=SphericalSymmetric, onsite_spin_orbit_split=[0.0, 0.0, 0.0] * eV, pseudopotential=NormConservingPseudoPotential("normconserving/O.GGAPBE.zip"), ) # Basis set for Aluminium aluminium_3s = ConfinedOrbital( principal_quantum_number=3, angular_momentum=0, radial_cutoff_radius=6.1475754154 * Bohr, confinement_start_radius=4.91806033232 * Bohr, additional_charge=0, confinement_strength=16.2665755591 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) aluminium_3p = ConfinedOrbital( principal_quantum_number=3, angular_momentum=1, radial_cutoff_radius=8.15849541601 * Bohr, confinement_start_radius=6.52679633281 * Bohr, additional_charge=0, confinement_strength=12.2571620012 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) aluminium_3p_polarization = PolarizationOrbital(aluminium_3p) AluminiumBasis = BasisSet( element=PeriodicTable.Aluminium, orbitals=[aluminium_3s, aluminium_3p, aluminium_3p_polarization], occupations=[2.0, 1.0, 0.0], hubbard_u=[0.0, 0.0, 0.0] * eV, dft_half_parameters=Automatic, filling_method=SphericalSymmetric, onsite_spin_orbit_split=[0.0, 0.0, 0.0] * eV, pseudopotential=NormConservingPseudoPotential("normconserving/AL.GGAPBE.zip"), ) # Basis set for Silicon silicon_3s = ConfinedOrbital( principal_quantum_number=3, angular_momentum=0, radial_cutoff_radius=5.40388835309 * Bohr, confinement_start_radius=4.32311068247 * Bohr, additional_charge=0, confinement_strength=18.5051935691 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) silicon_3p = ConfinedOrbital( principal_quantum_number=3, angular_momentum=1, radial_cutoff_radius=6.97928345647 * Bohr, confinement_start_radius=5.58342676518 * Bohr, additional_charge=0, confinement_strength=14.3281184413 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) silicon_3p_polarization = PolarizationOrbital(silicon_3p) SiliconBasis = BasisSet( element=PeriodicTable.Silicon, orbitals=[silicon_3s, silicon_3p, silicon_3p_polarization], occupations=[2.0, 2.0, 0.0], hubbard_u=[0.0, 0.0, 0.0] * eV, dft_half_parameters=Automatic, filling_method=SphericalSymmetric, onsite_spin_orbit_split=[0.0, 0.0, 0.0] * eV, pseudopotential=NormConservingPseudoPotential("normconserving/SI.GGAPBE.zip"), ) # Basis set for Titanium titanium_3d = ConfinedOrbital( principal_quantum_number=3, angular_momentum=2, radial_cutoff_radius=5.54466474285 * Bohr, confinement_start_radius=4.43573179428 * Bohr, additional_charge=0, confinement_strength=18.0353555423 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) titanium_4s = ConfinedOrbital( principal_quantum_number=4, angular_momentum=0, radial_cutoff_radius=7.80740791273 * Bohr, confinement_start_radius=6.24592633018 * Bohr, additional_charge=0, confinement_strength=12.8083483171 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) titanium_4s_polarization = PolarizationOrbital(titanium_4s) TitaniumBasis = BasisSet( element=PeriodicTable.Titanium, orbitals=[titanium_3d, titanium_4s, titanium_4s_polarization], occupations=[2.0, 2.0, 0.0], hubbard_u=[0.0, 0.0, 0.0] * eV, dft_half_parameters=Automatic, filling_method=SphericalSymmetric, onsite_spin_orbit_split=[0.0, 0.0, 0.0] * eV, pseudopotential=NormConservingPseudoPotential("normconserving/TI.GGAPBE.zip"), ) # Basis set for Hafnium hafnium_5d = ConfinedOrbital( principal_quantum_number=5, angular_momentum=2, radial_cutoff_radius=6.81049420323 * Bohr, confinement_start_radius=5.44839536258 * Bohr, additional_charge=0, confinement_strength=14.6832222473 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) hafnium_6s = ConfinedOrbital( principal_quantum_number=6, angular_momentum=0, radial_cutoff_radius=7.60776042078 * Bohr, confinement_start_radius=6.08620833662 * Bohr, additional_charge=0, confinement_strength=13.1444728105 * Hartree, confinement_power=1, radial_step_size=0.001 * Bohr, ) hafnium_6s_polarization = PolarizationOrbital(hafnium_6s) HafniumBasis = BasisSet( element=PeriodicTable.Hafnium, orbitals=[hafnium_5d, hafnium_6s, hafnium_6s_polarization], occupations=[2.0, 2.0, 0.0], hubbard_u=[0.0, 0.0, 0.0] * eV, dft_half_parameters=Automatic, filling_method=SphericalSymmetric, onsite_spin_orbit_split=[0.0, 0.0, 0.0] * eV, pseudopotential=NormConservingPseudoPotential("normconserving/HF.GGAPBE.zip"), ) basis_set = [ NitrogenBasis, OxygenBasis, AluminiumBasis, SiliconBasis, TitaniumBasis, HafniumBasis, ] poisson_solver = FastFourier2DSolver( boundary_conditions=[ [PeriodicBoundaryCondition(), PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(), PeriodicBoundaryCondition()], [DirichletBoundaryCondition(), DirichletBoundaryCondition()], ], order=2, ) 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=GGABasis.SingleZeta, auxiliary_basis_set=None, ) k_point_sampling = KpointDensity( density_a=6.0 * Angstrom, density_b=6.0 * Angstrom, density_c=150.0 * Angstrom, symmetries=[ ([[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [0.0, 0.0, 0.0]), ], force_timereversal=True, shift_to_gamma=[True, True, True], ) numerical_accuracy_parameters = NumericalAccuracyParameters( density_mesh_cutoff=100.0 * Hartree, k_point_sampling=k_point_sampling, radial_step_size=0.001 * Bohr, density_cutoff=1e-06, interaction_max_range=20.0 * 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=None, exact_exchange_parameters=exact_exchange_parameters, paw_grid_tolerance=1e-07, ) integral_lower_bound = calculateDefaultContourIntegralLowerBound( calculator_type=DeviceLCAOCalculator, configuration=device_configuration, basis_set=basis_set, ) contour_parameters = ContourParameters( equilibrium_contour=SemiCircleContour( integral_lower_bound=integral_lower_bound, 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(), ) algorithm = PulayMixer( noncollinear_mixing=False, restart_strategy=AdaptiveHistoryRestart(effective_rank_fraction=0.5), ) iteration_control_parameters = IterationControlParameters( tolerance=0.0001, max_steps=20, algorithm=algorithm, damping_factor=0.05, number_of_history_steps=10, 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, ) initial_density_type = NeutralAtom( electrode_constraint_length=10.0 * Angstrom, ) self_energy_calculator_real = RecursionSelfEnergy( storage_strategy=SaveInMemory(), tolerance=1e-13, maximum_iteration=400, sparse_threshold=1e-12, enable_block_algorithm=True, ) self_energy_calculator_complex = RecursionSelfEnergy( storage_strategy=SaveInMemory(), tolerance=1e-13, maximum_iteration=400, sparse_threshold=1e-12, enable_block_algorithm=True, ) non_equilibrium_method = GreensFunction( processes_per_contour_point=1, ) equilibrium_method = GreensFunction( processes_per_contour_point=1, ) device_algorithm_parameters = DeviceAlgorithmParameters( initial_density_type=initial_density_type, electrode_constraint=ElectrodeConstraint.Off, self_energy_calculator_real=self_energy_calculator_real, self_energy_calculator_complex=self_energy_calculator_complex, 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, ) parallel_parameters = ParallelParameters( processes_per_neb_image=Automatic, processes_per_individual=Automatic, processes_per_bias_point=Automatic, processes_per_saddle_search=1, ) calculator = DeviceLCAOCalculator( electrode_calculators=None, basis_set=basis_set, exchange_correlation=exchange_correlation, 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=NoCheckpointHandler, dynamical_matrix_parameters=None, correction_extension=None, hamiltonian_derivatives_parameters=None, parallel_parameters=parallel_parameters, solvation_parameters=None, ) # %% Set Calculator device_configuration.setCalculator(calculator) device_configuration.update() #nlsave( # 'hkmg_stack_results', # device_configuration, #)