Hi, everyone.
I want to know how to choose MultigridForElectrostatics method to conduct calculations for a two-probe system with homogeneous electrodes. The following is my choice and is that right?
Take Li-H2_Li as an example, I just use the same ElectrodeParameters but define the two parameters separately, that is,
==================================================================
# Set k-points for electrodes
bz_int_param = brillouinZoneIntegrationParameters( (1,1,100) )
# Create parameters for electrodes
electrode_params_1 = ElectrodeParameters(
brillouin_zone_integration_parameters = bz_int_param,
iteration_control_parameters=iterationControlParameters(tolerance=1e-5,max_steps=300)
)
electrode_params_2 = ElectrodeParameters(
brillouin_zone_integration_parameters = bz_int_param,
iteration_control_parameters=iterationControlParameters(tolerance=1e-5,max_steps=300)
)
......
method = TwoProbeMethod(
(electrode_params_1,electrode_params_2),
basis_set_parameters = basis_set_params,
exchange_correlation_type = LDA.PZ,
iteration_control_parameters = iteration_control_params,
energy_contour_integral_parameters=energy_contour,
algorithm_parameters=two_probe_params
)
=====================================================================
Does it achieve the goal of using the MultigridForElectrostatics method?