QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on May 20, 2013, 06:45

Title: how to export the relaxed geometry in the *.nc into another *.py
Post by: njuxyh on May 20, 2013, 06:45

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?

                                           

Title: Re: how to export the relaxed geometry in the *.nc into another *.py
Post by: Anders Blom on May 20, 2013, 10:56

gID001 is the relaxed geometry