# Set minimal log verbosity setVerbosity(MinimalLog) # %% Device: BulkConfiguration_1 # ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [2.8665, 0.0, 0.0]*Angstrom vector_b = [0.0, 2.8665, 0.0]*Angstrom vector_c = [0.0, 0.0, 8.567273046164999]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Iron, Iron, Iron, Iron, Iron, Iron] # Define coordinates left_electrode_coordinates = [[ 0.716625 , 0.716625 , 0.700511523087], [ 2.149875 , 2.149875 , 2.133761523085], [ 0.716625 , 0.716625 , 3.567011523083], [ 2.149875 , 2.149875 , 5.000261523082], [ 0.716625 , 0.716625 , 6.43351152308 ], [ 2.149875 , 2.149875 , 7.866761523078]]*Angstrom # Set up configuration left_electrode = BulkConfiguration( bravais_lattice=left_electrode_lattice, elements=left_electrode_elements, cartesian_coordinates=left_electrode_coordinates ) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [2.8665, 0.0, 0.0]*Angstrom vector_b = [0.0, 2.8665, 0.0]*Angstrom vector_c = [0.0, 0.0, 8.567259344664997]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Iron, Iron, Iron, Iron, Iron, Iron] # Define coordinates right_electrode_coordinates = [[ 2.149875 , 2.149875 , 0.700504672337], [ 0.716625 , 0.716625 , 2.133754672335], [ 2.149875 , 2.149875 , 3.567004672333], [ 0.716625 , 0.716625 , 5.000254672332], [ 2.149875 , 2.149875 , 6.43350467233 ], [ 0.716625 , 0.716625 , 7.866754672328]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [2.8665, 0.0, 0.0]*Angstrom vector_b = [0.0, 2.8665, 0.0]*Angstrom vector_c = [0.0, 0.0, 47.06911399600941]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Iron, Iron, Iron, Iron, Iron, Iron, Iron, Iron, Iron, Iron, Iron, Magnesium, Oxygen, Magnesium, Oxygen, Magnesium, Oxygen, Magnesium, Oxygen, Oxygen, Magnesium, Oxygen, Magnesium, Oxygen, Magnesium, Iron, Iron, Iron, Iron, Iron, Iron, Iron, Iron, Iron, Iron, Iron] # Define coordinates central_region_coordinates = [[ 0.716625 , 0.716625 , 0.700511523087], [ 2.149875 , 2.149875 , 2.133761523085], [ 0.716625 , 0.716625 , 3.567011523083], [ 2.149875 , 2.149875 , 5.000261523082], [ 0.716625 , 0.716625 , 6.43351152308 ], [ 2.149875 , 2.149875 , 7.866761523078], [ 0.716625 , 0.716625 , 9.267784569251], [ 2.149875 , 2.149875 , 10.677503636183], [ 0.716625 , 0.716625 , 12.081479072703], [ 2.149875 , 2.149875 , 13.499957315388], [ 0.716625 , 0.716625 , 14.844300102445], [ 2.149875000001, 2.149875 , 16.942579441772], [ 0.716624999999, 0.716625 , 17.017554267971], [ 0.716625 , 0.716625 , 19.168635959833], [ 2.149875 , 2.149875 , 19.18306254133 ], [ 2.149874999999, 2.149875 , 21.348621287264], [ 0.716625000001, 0.716625 , 21.358563567876], [ 0.716625 , 0.716625 , 23.534124615213], [ 2.149874999999, 2.149875 , 23.534143527941], [ 0.716625000001, 0.716625 , 25.709966074125], [ 2.149874999999, 2.149875 , 25.719534508285], [ 2.149875 , 2.149875 , 27.885652490889], [ 0.716625 , 0.716625 , 27.899618113528], [ 0.716625 , 0.716625000001, 30.050742634662], [ 2.149875 , 2.149874999999, 30.125179797083], [ 0.716625 , 0.716625 , 32.224002118919], [ 2.149875 , 2.149875 , 33.568882073837], [ 0.716625 , 0.716625 , 34.987730615659], [ 2.149875 , 2.149875 , 36.391795273303], [ 0.716625 , 0.716625 , 37.801349979008], [ 2.149875 , 2.149875 , 39.202359323681], [ 0.716625 , 0.716625 , 40.63560932368 ], [ 2.149875 , 2.149875 , 42.068859323678], [ 0.716625 , 0.716625 , 43.502109323676], [ 2.149875 , 2.149875 , 44.935359323674], [ 0.716625 , 0.716625 , 46.368609323673]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) device_bulkconfiguration_1 = DeviceConfiguration( central_region, [left_electrode, right_electrode], equivalent_electrode_lengths=[8.567273046165, 8.567259344665]*Angstrom, transverse_electrode_repetitions=[[1, 1], [1, 1]], ) # Add tags device_bulkconfiguration_1.addTags('layer 0', [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]) device_bulkconfiguration_1.addTags('layer 1', [11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]) device_bulkconfiguration_1.addTags('layer 2', [25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35]) device_bulkconfiguration_1.addTags('left fix', [0, 1, 2, 3, 4, 5]) device_bulkconfiguration_1.addTags('right fix', [30, 31, 32, 33, 34, 35]) # %% Set DeviceLCAOCalculator # %% DeviceLCAOCalculator #---------------------------------------- # Exchange-Correlation #---------------------------------------- exchange_correlation = NCGGA.PBE k_point_sampling = KpointDensity( density_a=7.0*Angstrom, density_b=7.0*Angstrom, density_c=150.0*Angstrom ) numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=k_point_sampling ) iteration_control_parameters = IterationControlParameters( tolerance=1e-05 ) initial_density_type = EquivalentBulk() device_algorithm_parameters = DeviceAlgorithmParameters( initial_density_type=initial_density_type ) calculator = DeviceLCAOCalculator( exchange_correlation=exchange_correlation, numerical_accuracy_parameters=numerical_accuracy_parameters, iteration_control_parameters=iteration_control_parameters, device_algorithm_parameters=device_algorithm_parameters, checkpoint_handler=NoCheckpointHandler ) # %% Set Calculator device_bulkconfiguration_1.setCalculator(calculator) nlsave('Fe-MgO7L-Fe-STT-Medium.hdf5', device_bulkconfiguration_1) # %% FiniteBiasSpinTransferTorque kpoints = KpointDensity( density_a=17.0*Angstrom, density_b=17.0*Angstrom, density_c=0.0*Angstrom ) finite_bias_spin_transfer_torque = FiniteBiasSpinTransferTorque( configuration=device_bulkconfiguration_1, filename='Fe-MgO7L-Fe-STT-Medium.hdf5', object_id='stt', atom_indices=['layer 2'], bias_voltages=numpy.linspace(-1.0, 1.0, 21)*Volt, kpoints=kpoints, potential_drop_region_tags=['layer 1'], number_of_processes_per_task=ProcessesPerNode, log_filename_prefix='finite_bias_stt_' ) finite_bias_spin_transfer_torque.update()