i relaxed a two-probe system, and i set the i/o parameter as fault.
device_configuration.setCalculator(calculator)
nlprint(device_configuration)
device_configuration.update()
nlsave('analysis.nc', device_configuration, labels=['relax-parameters'])
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,
trajectory_filename=None,
optimizer_method=QuasiNewton(),
)
nlsave('analysis.nc', device_configuration, labels=['relax'])
nlprint(device_configuration)
now, i want to calculate the transmission spectra, there i want to write another *.py. in vnl.
so i need the relaxed geometry, how to export the geometry in *.nc, and how to import it into the vnl as the input?
and i saw the *.nc file, and find some "Object Id
Device configuration gID000
Device configuration gID001
which one is the final relaxed geometry?
