As far as I can see, the calculations are still non-self-consistent. You must go back into the Scripter and UNMARK "No SCF iteration". Or else, you can in your script add this manually, i.e.
left_electrode_iteration_control_parameters = IterationControlParameters() # <-------- add this
right_electrode_iteration_control_parameters = IterationControlParameters() # <-------- add this
device_iteration_control_parameters = IterationControlParameters() # <-------- add this
# go down some lines
left_electrode_calculator = HuckelCalculator(
basis_set = basis_set,
numerical_accuracy_parameters=left_electrode_numerical_accuracy_parameters,
iteration_control_parameters=left_electrode_iteration_control_parameters, # <-------- add this
poisson_solver=left_electrode_poisson_solver,
)
right_electrode_calculator = HuckelCalculator(
basis_set = basis_set,
numerical_accuracy_parameters=right_electrode_numerical_accuracy_parameters,
iteration_control_parameters=right_electrode_iteration_control_parameters, # <-------- add this
poisson_solver=right_electrode_poisson_solver,
)
#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceHuckelCalculator(
basis_set = basis_set,
iteration_control_parameters=device_iteration_control_parameters, # <-------- add this
poisson_solver=device_poisson_solver,
electrode_calculators=
[left_electrode_calculator, right_electrode_calculator],
)