i want to know this script can be use the former calculation result. such as we can use 0.2V self-consistent result to calculate the 0.3V properties? i found this script just using the zero bias self-consistent result or just DeviceConfiguration. thank you!
#read in the old configuration
device_configuration = nlread("li-h2.nc",DeviceConfiguration)[0]
calculator = device_configuration.calculator()
# Define bias voltages
voltage_list=[0.1,0.2, 0.3, 0.4]*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*Volt, voltage)),
initial_state=device_configuration)
# Calculate the transmission spectrum
transmission_spectrum = TransmissionSpectrum(
configuration=device_configuration,
energies=numpy.linspace(-5,5,100)*eV,
)
nlsave('li-h2.nc', transmission_spectrum)