the difference between transmission spectrums in ATK 10.8 and 12.8

[huangshenjie]

Dear sir,
I have gotten 2 transmission spectrums respectively through ATK 12.8 and 10.8 from a same nc file.
And the parameters of the tramsmission spectrums are identical. However, these two spectrums are very different.
Could you tell me why they are different???

[Anders Blom]

Not without more details. But some defaults changed between these versions.

[huangshenjie]

Not without more details. But some defaults changed between these versions.

Thank you Anders Blom. But could you tell me which defaults are different in these versions? My code is shown as follow:

Code

configuration = nlread('D:/hsj/0304/para00133.nc', object_id='gID000')[0]

# -------------------------------------------------------------
# Transmission spectrum
# -------------------------------------------------------------
transmission_spectrum = TransmissionSpectrum(
    configuration=configuration,
    energies=numpy.linspace(-2,2,101)*eV,
    kpoints=MonkhorstPackGrid(3,3),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    self_energy_calculator=KrylovSelfEnergy(),
    )
nlsave('para00133ts.nc', transmission_spectrum)
nlprint(transmission_spectrum)

[Anders Blom]

We corrected some bugs in Krylov between the two version, that could be it. Try using RecursionSelfEnergy in both versions and see if that matches closer.

[huangshenjie]

We corrected some bugs in Krylov between the two version, that could be it. Try using RecursionSelfEnergy in both versions and see if that matches closer.

Well, thanks a lot. I'll try it.