QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: naash on March 22, 2011, 06:55

Title: transmissionspectrum
Post by: naash on March 22, 2011, 06:55

look at this script and tell me why i can not obtain the 25 spectrum am looking for  so that i can have the I-V curve
what is wrong in the script
can i submit to jobs in the same maste

Code: python

voltagelist=[0.2*i for i in range(26)]
for myvolt in voltagelist:      
    calculator = DeviceLCAOCalculator(
    basis_set=basis_set,
    numerical_accuracy_parameters=device_numerical_accuracy_parameters,
    electrode_calculators=
        [left_electrode_calculator, right_electrode_calculator],
    electrode_voltages=( 0.0*Volt, myvolt*Volt)
    )

    device_configuration.setCalculator(calculator)
    nlprint(device_configuration)
    device_configuration.update()
    if(myvolt<0.3)
        nlsave('C80sixmr.nc', device_configuration)

# -------------------------------------------------------------
# Transmission spectrum
# -------------------------------------------------------------
    transmission_spectrum = TransmissionSpectrum(
    configuration=device_configuration,
    energies=numpy.linspace(-5,5,100)*eV,
    kpoints=MonkhorstPackGrid(1,1),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    self_energy_calculator=KrylovSelfEnergy(),
    )
    nlsave('C80sixmr.nc', transmission_spectrum)
    nlprint(transmission_spectrum)

Title: Re: transmissionspectrum
Post by: zh on March 22, 2011, 16:26

Is this the whole script? If yes, it will not enable to obtain the all transmission spectra because the configuration of device is not explicitly defined. If no, it seems a reasonable script.

Please show also the error message for your problem.