pymatgen.symmetry.kpath module
Provides classes for generating high-symmetry k-paths using different conventions.
- class KPathBase(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, *args, **kwargs)[source]
Bases:
objectThis is the base class for classes used to generate high-symmetry paths in reciprocal space (k-paths) for band structure calculations.
Args: 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 structures
and determine symmetric equivalence of points and lines in the BZ.
- class KPathLatimerMunro(structure, has_magmoms=False, magmom_axis=None, symprec=0.01, angle_tolerance=5, atol=1e-05)[source]
Bases:
KPathBaseThis class looks for a path along high-symmetry lines in the Brillouin zone. It is based on the method outlined in: npj Comput Mater 6, 112 (2020). 10.1038/s41524-020-00383-7 The user should ensure that the unit cell of the input structure is as reduced as possible, i.e. that there is no linear combination of lattice vectors which can produce a vector of lesser magnitude than the given set (this is required to obtain the correct Brillouin zone within the current implementation). This is checked during initialization and a warning is issued if the condition is not fulfilled. In the case of magnetic structures, care must also be taken to provide the magnetic primitive cell (i.e. that which reproduces the entire crystal, including the correct magnetic ordering, upon application of lattice translations). There is no algorithm to
check for this, so if the input structure is
incorrect, the class will output the incorrect k-path without any warning being issued.
- Parameters:
structure (Structure) – Structure object
has_magmoms (boolean) – Whether the input structure contains magnetic moments as site properties with the key ‘magmom.’ Values may be in the form of 3-component vectors given in the basis of the input lattice vectors, or as scalars, in which case the spin axis will default to a_3, the third real-space lattice vector (this triggers a warning).
magmom_axis (list or numpy array) – 3-component vector specifying direction along which magnetic moments given as scalars should point. If all magnetic moments are provided as vectors then this argument is not used.
symprec (float) – Tolerance for symmetry finding
angle_tolerance (float) – Angle tolerance for symmetry finding.
atol (float) – Absolute tolerance used to determine symmetric equivalence of points and lines in the BZ.
- class KPathSeek(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, system_is_tri=True)[source]
Bases:
KPathBaseThis class looks for a path along high-symmetry lines in the Brillouin zone. It is based on Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F., & Tanaka, I. (2017). Band structure diagram paths based on crystallography. Computational Materials Science, 128, 140-184. https://doi.org/10.1016/j.commatsci.2016.10.015. It should be used with primitive structures that comply with the definition given in the paper. The symmetry is determined by spglib using the SpacegroupAnalyzer class. k-points are generated using the get_kpoints() method for the reciprocal cell basis defined in the paper.
- 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 determine edge cases for settings of structures.
system_is_tri (boolean) – Indicates if the system is time-reversal invariant.
- class KPathSetyawanCurtarolo(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05)[source]
Bases:
KPathBaseThis class looks for a 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 given in the paper. The symmetry is determined by spglib using the SpacegroupAnalyzer class. The analyzer can be used to produce the correct primitive structure with the method get_primitive_standard_structure(international_monoclinic=False). A warning will signal possible compatibility problems with the given structure. k-points generated using the get_kpoints() method are returned for the reciprocal cell basis defined in the paper.
Args: 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 cells don’t match.