High Symmetry Kpoints for Band structure


#1

As we know for band structure calculation, high symmetry kpoints are need. In material project, who can we see the coorodinates of these high symmetry kpoints? Need your help in this regard.


#2

Hi majeedqau,

It depends on how you want to get these coordinates. If you’re using our API and have a pymatgen bandstructure object in python, there is an attribute called the labels_dict which maps the special names such as Gamma, X, etc. to fractional positions in k-space. If you’re doing this visually, you can reference: Setyawan, W.; Curtarolo, S. Computational Materials Science 2010, 49, 299-312. We use the convention outlined in that paper to label the special points and determine the appropriate paths.


#3

Hi @shyamd ,
I am also interested in this question. Is there a way to get the K-POINTS from the web interface for any given structure?


#4

First of all thank you very much for your response. I am only interested to get the fractional coordinates of the high symmetry kpoints for the band structure. In material project,they have only labeled the high symmetry points but have not mentioned fractional coordinate of the high symmetry kpoints…
My second confusion is that how one can get high symmetry kpoints of 2D structure instead of 3D? Material project have only focussed on 3D structure.
Thank You


#5

@Rudra_Banerjee - There is no web interfacce to get a K-path for any structure. Our python package: pymatgen is the only way to do this.

@majeedqau - All K-points are in fractional coordinates of reciprocal space.

As for 2D structures, I’m really not sure what you mean. You can treat the 2D structure as 3D, add vacuum to the structure and only consider the paths corresponding to the in-plane directions. I don’t know if this is correct or not.