QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on April 29, 2014, 18:03

Title: does optimization did not take place?
Post by: njuxyh on April 29, 2014, 18:03

i want to optimize the central region of a device, 
the optimization part of my script is :
...........
...........

 #----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceLCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=device_numerical_accuracy_parameters,
    iteration_control_parameters=device_iteration_control_parameters,
    poisson_solver=device_poisson_solver,
    dynamical_matrix_parameters=device_dynamical_matrix_parameters,
    contour_parameters=contour_parameters,
    device_algorithm_parameters=device_algorithm_parameters,
    electrode_calculators=
        [left_electrode_calculator, right_electrode_calculator],
    electrode_voltages=( 0.0*Volt, 0.0*Volt)
    )

device_configuration.setCalculator(calculator)
nlprint(device_configuration)
device_configuration.update()
nlsave('au-a-5-h-au-relax.nc', device_configuration, labels=['relax'])

constraints = [FixStrain(x=True, y=True, z=False)]
device_configuration = OptimizeGeometry(
        device_configuration,
        max_forces=0.05*eV/Ang,
        max_stress=0.05*eV/Ang**3,
        max_steps=200,
        max_step_length=0.5*Ang,
        constraints=constraints,
        trajectory_filename=None,
        optimizer_method=QuasiNewton(),
        )
nlsave('au-molecular-au.nc', device_configuration, labels=['relax'])
nlprint(device_configuration)


and after the job, i get 'au-molecular-au.nc', and i put it into the vnl, in the labfloor, group by Filename, and  the file au-molecular-au.nc gID000 lists there, and i click  the 'show in 3D viewer', and found the  position of atoms in the central region does not change at all.

and the out.log file of the job, i check carefully the date of the atoms' position, indeed they are not change at all.
and in this file, there are only the Density Matrix Report   


so my puzzle is why the atoms are not relaxed?
and after the job, how i see the finally geometry of central region, including atomic position.

i need your help!

thanks