Generating a k-path

In order to plot a band structure, one must define a set of \(k\)-points following a desired \(k\)-path in momentum space. PyProcar’s \(k\)-path generation utility enables a the user to automatically generate a suitable and sufficient \(k\)-path given the crystal structure, typically read from the POSCAR file.

General format:

pyprocar.kpath(infile, grid-size, with-time-reversal, recipe, threshold, symprec, angle-tolerance,supercell_matrix)

Usage:

pyprocar.kpath('POSCAR',40,True,'hpkot',1e-07,1e-05,-1.0,np.eye(3))

This information is automatically written to a KPOINTS file.

More details regarding these parameters can be found in the SeeK-path manual. The \(k\)-path generation utility within PyProcar is based on the Python library seekpath developed by Hinuma et al:

Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure diagram paths based on crystallography, Computational Materials Science 128 (2017) 140–184.doi:10.1016/j.commatsci.2016.10.015.

pyprocar.scriptKpath.kpath(infile, grid_size, with_time_reversal, recipe, threshold, symprec, angle_tolerence, supercell_matrix=array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]))

This module creates a KPOINTS file for band structure plotting.