KPOINTS files for bandstructure calculations


#1

I’m troubleshooting why my calculated bandstructures do not match yours. I’d like to be sure that I have defined the high-symmetry points the same way as you have, but I do not see a way to download the KPOINTS file you used for the bandstructure calculations. The KPOINTS file that comes with the VASP file download option is Monkherst-pack, which was presumably used for DOS and total system energy, but not bandstructure. How can I download the KPOINTS file used for the bandstructure calculation? I’m interested in GaP (mp-2490).


#2

Detailed input parameters and outputs for all calculations pertaining to a material are linked to at the bottom of the Calculation Summary section for each material detail page. If you click on the band structure task, you’ll find a KPOINTS tab on the task detail page with a download button.

Demo for GaP (mp-2490): https://www.youtube.com/watch?v=JGj-scVbjJ0


#3

Hi!

I am starting to use pymatgen and Material Project. I can only get automatic KPOINT from MPRelaxSet of pymatgen. I wonder what method from pymatgen do you use to generate the explicit KPOINT file used for bandstructure calculation? Furthermore, the kpath of some bandstructure plots on Material Project do not agree with the kpath generated from HighSymmKpath of pymatgen. What method does MP use to get the high-symmetry points for bandstructure plotting?

Thank you for your help!


#4

Hi,

I have some issues reproducing your band structures, I am gonna list the questions I have for you, I would be graeteful if you could answer to all of the,

  1. some of the labels in some KPOINTS path do not match any convention. What convention are you using?
  2. When the SG is not P-centered, for the KPATH you used the primitive of the standard basis
  3. Is there any way I can get the KPOINTS file you used to do the VASP calculation? I took the example of Bi2Se3, and I went down to the summary and there is no such info.

Thank you

Best
Maia


#5

Hi Maia,

1.) We’re using the convetion outlined in Setyawan, W.; Curtarolo, S. Computational Materials Science 2010, 49, 299-312. which is used by most high throughput DFT based databases today. Some groups have gone beyond and tried to be more thorough, but almost all try not to break from this convention but rather build on it. It is important to remember that other fields may have their own standard convention.

3.) The easiest way to get the KPOINTS file is to just generate it using pymatgen. We have a KPOINT object that can be generated from any structure and will always include the key points according to this Setywan convetion: http://pymatgen.org/pymatgen.io.vasp.inputs.html?highlight=kpoints#pymatgen.io.vasp.inputs.Kpoints