pymatgen.symmetry.bandstructure module

class HighSymmKpath(structure, symprec=0.01, angle_tolerance=5, atol=1e-08)

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 It should be used with primitive structures that comply with the definition from the paper. The symmetry is determined by spglib through the SpacegroupAnalyzer class. The analyzer can be used to produce the correct primitive structure (method get_primitive_standard_structure(international_monoclinic=False)). A warning will signal possible compatibility problems with the given structure.

Parameters

• structure (Structure) – Structure object

• symprec (float) – Tolerance for symmetry finding

• angle_tolerance (float) – Angle tolerance for symmetry finding.

• atol (float) – Absolute tolerance used to compare the input structure with the one expected as primitive standard. A warning will be issued if the lattices don’t match.

bcc()

bctet1(c, a)

bctet2(c, a)

property conventional

Returns: The conventional cell structure

cubic()

fcc()

get_kpoints(line_density=20, coords_are_cartesian=True)

Returns

the kpoints along the paths in cartesian coordinates together with the labels for symmetry points -Wei

hex()

property kpath

Returns: The symmetry line path in reciprocal space

mcl(b, c, beta)

mclc1(a, b, c, alpha)

mclc2(a, b, c, alpha)

mclc3(a, b, c, alpha)

mclc4(a, b, c, alpha)

mclc5(a, b, c, alpha)

orc()

orcc(a, b, c)

orcf1(a, b, c)

orcf2(a, b, c)

orcf3(a, b, c)

orci(a, b, c)

property prim

Returns: The primitive cell structure

property prim_rec

Returns: The primitive reciprocal cell structure

rhl1(alpha)

rhl2(alpha)

property structure

Returns: The standardized primitive structure

tet()

tria()

trib()