left_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters(
interaction_max_range=20.0*Angstrom,
electron_temperature=300.0*Kelvin,
reciprocal_energy_cutoff=1250.0*Hartree,
number_of_reciprocal_points=1024,
radial_step_size=0.001*Bohr,
density_cutoff=1e-06,
[b] k_point_sampling=(1, 1, 5),[/b]
density_mesh_cutoff=75.0*Hartree,
)
right_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters(
interaction_max_range=20.0*Angstrom,
electron_temperature=300.0*Kelvin,
reciprocal_energy_cutoff=1250.0*Hartree,
number_of_reciprocal_points=1024,
radial_step_size=0.001*Bohr,
density_cutoff=1e-06,
[b] k_point_sampling=(1, 1, 5),[/b]
density_mesh_cutoff=75.0*Hartree,
)
device_numerical_accuracy_parameters = NumericalAccuracyParameters(
interaction_max_range=20.0*Angstrom,
electron_temperature=300.0*Kelvin,
reciprocal_energy_cutoff=1250.0*Hartree,
number_of_reciprocal_points=1024,
radial_step_size=0.001*Bohr,
density_cutoff=1e-06,
[b] k_point_sampling=(1, 1, 1),[/b]
density_mesh_cutoff=75.0*Hartree,
k-points in right/left_electrode_numerical_accuracy_parameters are used to calculate bulk configuration to get initial guess. k-points in device_numerical_accuracy_parameters are used to calculate central region(including electrode extensions) which is treated as equivalent bulk. Is that true? So can I set different kpoints for electrodes and for central region along Z direction to get phonon transmission spectrum? e.g. For one nanoribbon. kpoints in electrodes are 1*1*7, while in device_numerical_accuracy_parameters are 1*1*1 to save calculation time?