Code for Transmission spectra

[Jahanzaib]

I have calculated the transmission spectra for device configuration, wants to gets the graph using atkpython. I modify the code for transmission up and down but got error - I modify like
T(up) = df["T(up)"].values
T(down) = df["T(down)"].values

for DOS, It was this way but i dont have an idea how to adjust the below for transmission spectra
# calculate the DOS spectrum with spin up
dos_Up = dos.gaussianSpectrum(energies, broadening = 0.01*eV, spin=Spin.Up)
# calculate the DOS spectrum with spin up
dos_Down = dos.gaussianSpectrum(energies, broadening = 0.01*eV, spin=Spin.Down)


 I have attached .pyfile for complete code. Anyone guide me how I modify this and get my spectra in atkpython.

Thank you so much

[Jahanzaib]

any one guide me kindly?

[Anders Blom]

Have you checked https://docs.quantumatk.com/manual/Types/TransmissionSpectrum/TransmissionSpectrum.html?
You use transmission_spectrum.evaluate(spin=Spin.Up) to extract the actual transmission values.

[Jahanzaib]

Thank you so much Dr. Blom for your guidance. I really appreciate your effect.

I tried what you mentioned and modified my script - still got error. I have attached two .out files ( i tried to attach .hdf5 files but i couldn't) for zero bias and -0.3V, and also my modified .py script - can you please have a look what I am doing wrong. More specifically, I am interested in getting the finite bias transmission spectra via atkpython similar to one which we can from transmission analyser in quantumatk.


Thank you

[Anders Blom]

It would be more helpful if you attached the error from running the script, or the original input file so I can rerun it. I cannot do anything with the output of the calculation which seems to finish fine.

[Jahanzaib]

Thank you Dr. Blom for guidance - I adjusted my code and it's working.

I have successfully got the transmission spectra for zero and -0.3V bias and my code works well for zero bias but when I am updating my code for -0.3V - It works but doesn't look the spectra which I got from transmission analyzer (I have attached both graphs which I got from my code and other from transmission analyzer)

I have attached my .py code for -0.3V and .py file. Need you suggestion what's wrong in my code.

[Jahanzaib]

any one kindly guide me?