When I calculated the I-V data, the script died.
My script is:
device_configuration = nlread('C:/Documents and Settings/Lue/My
Documents/Au_A1.nc', object_id='gID000')[0]
calculator = device_configuration.calculator()
# Define bias voltages
voltage_list= 0.1 *numpy.arange(1,15)*Volt
#make loop
for voltage in voltage_list:
# Set new calculator with modified electrode voltages on the configuration
# use the self consistent state of the old calculation as starting input.
device_configuration.setCalculator(
calculator(electrode_voltages=(-0.5*voltage, 0.5*voltage)),
initial_state=device_configuration)
# Calculate the transmission spectrum
transmission_spectrum = TransmissionSpectrum(
configuration=device_configuration,
energies=numpy.linspace(-5,5,301)*eV,
kpoints=MonkhorstPackGrid(3,3),
)
#save the results
nlsave('au_dtb_au.nc', device_configuration)
nlsave('au_dtb_au.nc', transmission_spectrum)
Then, after the Job Manager showed "the left electrode chemical potential = -1.653V, the right electrode chemical potential = -1.753V", the script execution error! Why? My ATK version is 11.2.2
