QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: abbas on March 15, 2015, 23:01

Title: How I can get energies vs. k-values for a uniform k-mesh in the entire brilloine
Post by: abbas on March 15, 2015, 23:01

Dear All,

I would like to have energies vs. k, for a uniform k-mesh in the brillouin zone. In bandstructure we have energies or eigenvalues vs. k-points along routes of brillouin zone, but I want to have eigenvalues for a uniform k-mesh in brillouine zone. This uniform k-mesh is being used for calculating DOS or total Energy, But I couldn't find any way to get what I want from those calculations.

Would you please let me know if there is any way to do it?

Best

Title: Re: How I can get energies vs. k-values for a uniform k-mesh in the entire brilloine
Post by: Anders Blom on March 22, 2015, 02:45

It's actually really simple - there is an alternative keyword to Bandstructure called "kpoints". If you provide this, instead of "route", then you will compute the eigenenergies for the given k-points, which should be provided as a list of points. Like in the attached script.

Title: Re: How I can get energies vs. k-values for a uniform k-mesh in the entire brilloine
Post by: abbas on March 25, 2015, 02:30

Dear Andres,

Thanks for your reply.
I would like to use the same k-points for energy as I have used for total energy calculations.

Let's say I have used k-point sampling of (10,10,10) for total energy calculations. Is this the same as:
kpoints = MonkhorstPackGrid(10,10,10)?

Title: Re: How I can get energies vs. k-values for a uniform k-mesh in the entire brilloine
Post by: Anders Blom on March 25, 2015, 09:12

Almost. Use

kpoints = MonkhorstPackGrid(10,10,10,force_timereversal=False).kpoints()

otherwise you only get half the Brillouin zone.