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)¶
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)
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