Analyzing spin-resolved currents across different versions of QuantumATK

[hagelberg]

Hello - I'm interested in spin-resolved current-voltage profiles. I calculated several I-V-curves using the QuantumATK version U-2022.12-SP1, then lost access to that version and had to replace it with a newer one (X-2025.06). I noticed that most hdf5 files generated with U-2022.12-SP1 can be analyzed with the later version. However, I have been unable to extract the up and down spin current contributions by use of X-2025.06. The sum of the two current components is directly available as a text file, but not their difference. Does the X-2025.06 version have an option to obtain the individual spin-up/spin-down currents from hdf5 files generated with the U-2022.12-SP1 version?
Thanks, Frank

[gayani2025]

Hi Frank,


Apologies — this is not a direct answer to your question, but rather a question from my side.

I'm currently using QuantumATK W-2024.09-Sp1, and I'm interested in calculating I–V curve for my spin transport calculation. I noticed that the IV Curve option doesn't appear to be available in my version.

Are you using the IV Characteristics tool to perform this calculation?

Thanks in advance!

Gayani

[Anders Blom]

Frank, I missed this while on vacation. 2022 files should be fully compatible. It should be very easy to solve with a few lines of Python code, but would need a few more details, like if this is an IVCharacteristics object, or noncollinear calculations, etc. We can handle it over emails.