zhangzeyingvv / magnetickp Goto Github PK

First, thanks a lot for making the code publicly available.

I am very much interested to use but could not find proper documentation (or perhaps missing) on how to install python version. Is it possible to install using pip or conda?
Second, it would be extremely useful to have one example, may be from the PRB published paper, to understand how to use the code.
Thanks a lot and looking forward to your response.

Dear zeying,

I would also like to ask you about how to determine the keyword input ["Unity"] or input ["Anniversary"] when using the Mathematica version. I have read the MagneticKP manual, but I still don't quite understand it. Can you please explain it in detail ？And how can I quickly determine the input of materials that I care about.

and how to consider SOC ?

thank you.

Dear zeying,
I use MagneticKP-python version to print Hamiltonian , and run the example in the file of /MagneticKP-main/MagneticKP-python/doc/html/index.html. I also want to know how to use this Hamiltonian to calculate and plot energy band ?

Dear Developers,
Thanks for making this code available for users.
May I ask if you can add k-p data fitting with DFT and add an example file?
Perhaps it can be done for a small region around a high-symmetry point by having a second-order k-p model expansion.

Thanks in advance.