pymatgen.symmetry.bandstructure module¶
Created on March 25, 2013
@author: geoffroy
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class
HighSymmKpath(structure, symprec=0.01, angle_tolerance=5, atol=1e-08)[source]¶ Bases:
objectThis 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.
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property
conventional¶ Returns: The conventional cell structure
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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
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property
kpath¶ Returns: The symmetry line path in reciprocal space
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property
prim¶ Returns: The primitive cell structure
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property
prim_rec¶ Returns: The primitive reciprocal cell structure
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property
structure¶ Returns: The standardized primitive structure