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, can I set the value of some parameter(for instance, kptopt...) to turn off the M-P grid (special k-points)? Or where can I turn off the M-P grid for special k-point selection in the code?

Thanks in advance.

If you use kptopt 0, you then input nkpt, kpt, kptnrm, and wtk to specify exactly the k points you want (see the input variable documentation). However, are you sure this is really what you want to do? It might be better to run a GS calc on a grid, so you have an accurate computation of the density and wavefunctions, and then compute properties (nonselfconsistently for example) at certain k points using that input.

jzwanzig wrote:If you use kptopt 0, you then input nkpt, kpt, kptnrm, and wtk to specify exactly the k points you want (see the input variable documentation). However, are you sure this is really what you want to do? It might be better to run a GS calc on a grid, so you have an accurate computation of the density and wavefunctions, and then compute properties (nonselfconsistently for example) at certain k points using that input.

Professor, thank you for your reply!
I want to calculate scf electronic band structure only with high-symmetry points. According to tutorial 3, si band structure is calculated first by a scf density calc which is based on M-P grid, followed by a non-scf band structure calc using the accurate density from first step. So I want to know if the computed band structure result can be considered as a scf iteration result without M-P grid, although the density is arrived using M-P grid. Or the non-scf band structure calc is also based on M-P grid? In this case, I need to turn off the M-P grid. Thanks.