QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: hhspace on May 20, 2010, 09:14
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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?
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Yes, for 2008.10, either the two electrode configurations or the two electrode parameter sets should be different variables, then you get MultiGrid.
In the new 2010 code, we have made the choice explicit instead, there is a parameter where you choose FFT or MultiGrid.