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 which is displayed below.

Sb Bi
   4.51004000000000
   0.8660254037844390   -0.5000000000000000    0.0000000000000000
   0.0000000000000000    1.0000000000000000    0.0000000000000000
   0.0000000000000000    0.0000000000000000    2.6420852143218241
   3     3
Direct
  0.0000000000000000  0.0000000000000000  0.6470799999999988
  0.6666666666666643  0.3333333333333357  0.9804133333333345
  0.3333333333333357  0.6666666666666643  0.3137466666666702
  0.0000000000000000  0.0000000000000000  0.1818699999999997
  0.6666666666666643  0.3333333333333357  0.5152033333333354
  0.3333333333333357  0.6666666666666643  0.8485366666666640

General format:

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

Usage:

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

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.