K-points in Pyxaid

[Kamal Dhungana]

How can we include K points other than Gamma point to compute non-adiabatic coupling term in Pyxaid simulation package? For example, in my system(Cubical structure), the direct band gap is at R point (not at Gamma point). Any suggestions would be highly appreciated. 

Regards,

Kamal

[Alexey Akimov]

Hi Kamal,

I haven't tested this with Pyxaid, but in Pyxaid2 you can definitely do this. Just make sure you use the proper settings (non-relativistic, non-spin-polarized calculations). Then, you don't need to do anything else special other then specifying your (still single!) k-point in the template input file (e.g. x0.scf.in) in the step2. Mathematically, this should also work with Pyxaid (just ensure do_complete = 0), but this has not been fully explored with that code. 

Best,

Alexey

[Kamal Dhungana]

Dear Prof. Kimov,

Thank you very much for your nice explanation. 

Best Regards,

Kamal