kpath#

pyprocar.scripts.kpath(infile=None, outfile='KPOINTS', grid_size=40, with_time_reversal=True, recipe='hpkot', threshold=1e-07, symprec=1e-05, angle_tolerence=-1.0, supercell_matrix=array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]))[source]#

This module creates a KPOINTS file for band structure plotting.

Parameters:

  • infile (str, optional)

  • outfile (str, optional)

  • grid_size (int, optional)

  • with_time_reversal (bool, optional)

  • recepie (str, optional)

  • threshold (float, optional)

  • symprec (float, optional)

  • angle_tolerence (float, optional)

  • supercell_matrix (list, int)