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!