The script was generated by a workflow:
1. Load Device Configuration
2. Set Initial Spin
3. Set DeviceLCAOCalculator
4. Transmission Spectrum
And the Transmission Spectrum part of the script was like this:
# %% TransmissionSpectrum
self_energy_calculator = RecursionSelfEnergy(
storage_strategy=StoreOnDisk()
)
transmission_spectrum = TransmissionSpectrum(
configuration=cr_al_l1,
energies=numpy.linspace(-0.5, 0.5, 11)*eV,
kpoints=AdaptiveGrid(),
self_energy_calculator=self_energy_calculator
)
nlsave('results.hdf5', transmission_spectrum)