ABINIT Discussion Forums

Hello!

I am using ABINIT for electronic band structure calculation now. As Abinit is using Monkhost-Pack grid (M-P grid) method, which saves much time. But I want to get a full calculation of electronic band structure only considering high symmetry without considering those special k-points. In that case, where can I turn off the M-P grid for special k-point selection in the sorce code? Or can I easily set the value of some parameter(for instance, kptopt...) to turn off the M-P grid (special k-points)?

Thanks in advance.

look at kptopt, yes. What you will have to do is set the kpt wtk and nkpt by hand. Alternatively, you may actually want a 2x2x2 grid with shiftk 0 0 0 - depending on symmetry this may give what you say in your post.

Matthieu