pymatgen.symmetry.bandstructure module

class HighSymmKpath(structure, symprec=0.01, angle_tolerance=5)[source]

Bases: object

This class looks for path along high symmetry lines in the Brillouin Zone. It is based on Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure calculations: Challenges and tools. Computational Materials Science, 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010 The symmetry is determined by spglib through the SpacegroupAnalyzer class

Parameters:
  • structure (Structure) – Structure object
  • symprec (float) – Tolerance for symmetry finding
  • angle_tolerance (float) – Angle tolerance for symmetry finding.
bcc()[source]
bctet1(c, a)[source]
bctet2(c, a)[source]
conventional

Returns – The conventional cell structure

cubic()[source]
fcc()[source]
get_kpoints(line_density=20, coords_are_cartesian=True)[source]
Returns:the kpoints along the paths in cartesian coordinates together with the labels for symmetry points -Wei
hex()[source]
kpath

Returns – The symmetry line path in reciprocal space

mcl(b, c, beta)[source]
mclc1(a, b, c, alpha)[source]
mclc2(a, b, c, alpha)[source]
mclc3(a, b, c, alpha)[source]
mclc4(a, b, c, alpha)[source]
mclc5(a, b, c, alpha)[source]
orc()[source]
orcc(a, b, c)[source]
orcf1(a, b, c)[source]
orcf2(a, b, c)[source]
orcf3(a, b, c)[source]
orci(a, b, c)[source]
prim

Returns – The primitive cell structure

prim_rec

Returns – The primitive reciprocal cell structure

rhl1(alpha)[source]
rhl2(alpha)[source]
structure

Returns – The standardized primitive structure

tet()[source]
tria()[source]
trib()[source]