QuantumATK W-2024.09 version released on Sep 9, 2024
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# Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=FaceCenteredCubic(5.4306*Angstrom), elements=[Silicon, Silicon], fractional_coordinates=[[ 0. , 0. , 0. ], [ 0.25, 0.25, 0.25]] ) # Set a negative compensation charge on each atom, to compensate for p-doping compensation_charge = AtomicCompensationCharge([[0, -0.0005], [1, -0.0005]]) bulk_configuration.setExternalPotential(compensation_charge) # Calculator numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=(5, 5, 5), )
bulk_configuration = BulkConfiguration( bravais_lattice=FaceCenteredCubic(5.4306*Angstrom), elements=[Silicon, Silicon], fractional_coordinates=[[ 0. , 0. , 0. ], [ 0.25, 0.25, 0.25]] ) bulk_configuration.addTags ('all_atoms', [0,1]) # Set a negative compensation charge on each atom, to compensate for p-doping compensation_charge = AtomicCompensationCharge([('all_atoms', -0.0005)]) bulk_configuration.setExternalPotential(compensation_charge)