Example of kmesh_generator

This utility can be used to generate a 2D \(k\)-mesh centered at a given \(k\)-point and in a given \(k\)-plane. This is particularly useful in computing 2D spin-textures and plotting 2D Fermi-surfaces. For example, the following command creates a 2D \(k_{x}\)-\(k_{y}\) -mesh centered at the \(\Gamma\) point (\(k_{z}= 0\)) ranging from coordinates (-0.5, -0.5, 0.0) to (0.5, 0.5, 0.0) with 5 grids in the x direction and 7 grids in the y direction

General Format

pyprocar.generate2dkmesh(x1,y1,x2,y2,z,num_grids_x,num_grids_y)

This information is automatically written to a KPOINTS file.

# sphinx_gallery_thumbnail_number = 1

Plotting Kmesh

import pyvista
# You do not need this. This is to ensure an image is rendered off screen when generating exmaple gallery.
pyvista.OFF_SCREEN = True

importing pyprocar and specifying local data_dir

import os
import pyprocar

kpoints = pyprocar.generate2dkmesh(-0.5,-0.5,0.5,0.5,0,5,7)

plotter=pyvista.Plotter()
plotter.add_mesh(kpoints, color='blue', render_points_as_spheres=True, point_size=20)
plotter.show_axes()
plotter.show_grid()
plotter.show()

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A Python library for electronic structure pre/post-processing.

Version 6.2.0 created on Jun 10th, 2021

Please cite:
 Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero.,
 PyProcar: A Python library for electronic structure pre/post-processing.,
 Computer Physics Communications 251 (2020):107080.


Developers:
- Francisco Muñoz
- Aldo Romero
- Sobhit Singh
- Uthpala Herath
- Pedram Tavadze
- Eric Bousquet
- Xu He
- Reese Boucher
- Logan Lang
- Freddy Farah