pymatgen.ext.jhu module

This module creates an interface to the JHU kpoints servlet, see http://muellergroup.jhu.edu/K-Points.html.

get_kpoints(structure, min_distance=0, min_total_kpoints=1, kppra=None, gap_distance=7, remove_symmetry=None, include_gamma='auto', header='simple', incar=None)[source]

Get kpoints object from JHU servlet, per Wisesa-McGill-Mueller methodology. Refer to http://muellergroup.jhu.edu/K-Points.html and P. Wisesa, K. A. McGill, T. Mueller, Phys. Rev. B 93, 155109 (2016)

Parameters:
  • structure (Structure) – structure object
  • min_distance (float) – The minimum allowed distance between lattice points on the real-space superlattice
  • min_total_kpoints (int) – The minimum allowed number of total k-points in the Brillouin zone.
  • kppra (float) – minimum k-points per reciprocal atom.
  • gap_distance (float) – auto-detection threshold for non-periodicity (in slabs, nanowires, etc.)
  • remove_symmetry (string) – optional flag to control symmetry options, can be none, structural, time_reversal, or all
  • include_gamma (string or bool) – whether to include gamma point
  • header (string) – “verbose” or “simple”, denotes the verbosity of the header
  • incar (Incar) – incar object to upload