Lattice

Class

Lattice(*args[, eps_rel, angle_tol])

General 3D lattice.

Cell standardization

Lattice.standardize()

Standardize cell with respect to the Bravais lattice type as defined in [Raad91bf4d954-1].

Lattice parameters

Real space (primitive cell)

Lattice.cell	Unit cell of the lattice.
Lattice.a1	First lattice vector \(\boldsymbol{a_1}\).
Lattice.a2	Second lattice vector \(\boldsymbol{a_2}\).
Lattice.a3	Third lattice vector \(\boldsymbol{a_3}\).
Lattice.a	Length of the first lattice vector \(\vert\boldsymbol{a_1}\vert\).
Lattice.b	Length of the second lattice vector \(\vert\boldsymbol{a_2}\vert\).
Lattice.c	Length of the third lattice vector \(\vert\boldsymbol{a_3}\vert\).
Lattice.alpha	Angle between second and third lattice vector.
Lattice.beta	Angle between first and third lattice vector.
Lattice.gamma	Angle between first and second lattice vector.
Lattice.unit_cell_volume	Volume of the unit cell.
Lattice.parameters	Return cell parameters.

Real space (conventional cell)

Lattice.conv_cell	Conventional cell.
Lattice.conv_a1	First vector of the conventional cell.
Lattice.conv_a2	Second vector of the conventional cell.
Lattice.conv_a3	Third vector of the conventional cell.
Lattice.conv_a	Length of the first vector of the conventional cell.
Lattice.conv_b	Length of the second vector of the conventional cell.
Lattice.conv_c	Length of the third vector of the conventional cell.
Lattice.conv_alpha	Angle between second and third conventional lattice vector.
Lattice.conv_beta	Angle between first and third conventional lattice vector.
Lattice.conv_gamma	Angle between first and second conventional lattice vector.
Lattice.conv_unit_cell_volume	Volume of the conventional unit cell.
Lattice.conv_parameters	Return conventional cell parameters.

Reciprocal space

Lattice.reciprocal_cell	Reciprocal cell.
Lattice.rcell	Reciprocal cell.
Lattice.b1	First reciprocal lattice vector.
Lattice.b2	Second reciprocal lattice vector.
Lattice.b3	Third reciprocal lattice vector.
Lattice.k_a	Length of the first reciprocal lattice vector \(\vert\boldsymbol{b_1}\vert\).
Lattice.k_b	Length of the second reciprocal lattice vector \(\vert\boldsymbol{b_2}\vert\).
Lattice.k_c	Length of the third reciprocal lattice vector \(\vert\boldsymbol{b_3}\vert\).
Lattice.k_alpha	Angle between second and third reciprocal lattice vector.
Lattice.k_beta	Angle between first and third reciprocal lattice vector.
Lattice.k_gamma	Angle between first and second reciprocal lattice vector.
Lattice.reciprocal_cell_volume	Volume of the reciprocal cell.
Lattice.reciprocal_parameters	Return reciprocal cell parameters.
Lattice.kpoints	Instance of Kpoints with the high symmetry points and path.

Information properties

Lattice.type([eps_rel, angle_tol])	Identify the lattice type.
Lattice.variation	Variation of the lattice, if any.
Lattice.name	Human-readable name of the Bravais lattice type.
Lattice.pearson_symbol	Pearson symbol.
Lattice.centring_type	Centring type.
Lattice.crystal_family	Crystal family.

Numerical accuracy

Lattice.eps	Absolute tolerance for the distance.
Lattice.eps_rel	Relative tolerance for the distance.
Lattice.angle_tol	Absolute tolerance for the angle.

Independent copy

Lattice.copy()

Create a copy of the lattice.