pymatgen.symmetry.bandstructure module

Created on March 25, 2013

@author: geoffroy

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

Bcc HighSymmKPath

Returns

Dict

bctet1(c, a)[source]

BCT1 HighSymmKPath

Returns

Dict

bctet2(c, a)[source]

BCT2 HighSymmKPath

Returns

Dict

property conventional

Returns: The conventional cell structure

cubic()[source]

Cubic HighSymmKPath

Returns

Dict

fcc()[source]

Fcc HighSymmKPath

Returns

Dict

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]

Hexagonal HighSymmKPath

Returns

Dict

property kpath

Returns: The symmetry line path in reciprocal space

mcl(b, c, beta)[source]

Monoclinic 1 HighSymmKPath

Returns

Dict

mclc1(a, b, c, alpha)[source]

Monoclinic C1 HighSymmKPath

Returns

Dict

mclc2(a, b, c, alpha)[source]

Monoclinic C2 HighSymmKPath

Returns

Dict

mclc3(a, b, c, alpha)[source]

Monoclinic C3 HighSymmKPath

Returns

Dict

mclc4(a, b, c, alpha)[source]

Monoclinic C4 HighSymmKPath

Returns

Dict

mclc5(a, b, c, alpha)[source]

Monoclinic C5 HighSymmKPath

Returns

Dict

orc()[source]

Orthorhombic HighSymmKPath

Returns

Dict

orcc(a, b, c)[source]

Orthorhombic C HighSymmKPath

Returns

Dict

orcf1(a, b, c)[source]

Orthorhombic f1 HighSymmKPath

Returns

Dict

orcf2(a, b, c)[source]

Orthorhombic f2 HighSymmKPath

Returns

Dict

orcf3(a, b, c)[source]

Orthorhombic f3 HighSymmKPath

Returns

Dict

orci(a, b, c)[source]

Orthorhombic I HighSymmKPath

Returns

Dict

property prim

Returns: The primitive cell structure

property prim_rec

Returns: The primitive reciprocal cell structure

rhl1(alpha)[source]

Rhombohedral 1 HighSymmKPath

Returns

Dict

rhl2(alpha)[source]

Rhombohedral 2 HighSymmKPath

Returns

Dict

property structure

Returns: The standardized primitive structure

tet()[source]

Tetragonal HighSymmKPath

Returns

Dict

tria()[source]

Trigonal a HighSymmKPath

Returns

Dict

trib()[source]

Trigonal b HighSymmKPath

Returns

Dict