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
