Lattice#

For the full technical reference see Lattice

Every Bravais lattice is an instance of the Lattice class. For the guide about Bravais lattices see Bravais lattices. This page describes the Lattice class and its methods.

Import#

>>> # Exact import
>>> from wulfric.lattice import Lattice
>>> # Recommended import
>>> from wulfric import Lattice

For the examples in this page we need additional import and some predefined variables:

>>> from wulfric import lattice_example

Creation#

Lattice can be created in three different ways:

  • From cell matrix:

    >>> cell = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
>>> lattice = Lattice(cell)
>>> lattice.cell
array([[1, 0, 0],
       [0, 1, 0],
       [0, 0, 1]])

  • From three lattice vectors \(\vec{a}_1\), \(\vec{a}_2\), \(\vec{a}_3\):

    >>> a1 = [1, 0, 0]
>>> a2 = [0, 1, 0]
>>> a3 = [0, 0, 1]
>>> lattice = Lattice(a1, a2, a3)
>>> lattice.cell
array([[1, 0, 0],
       [0, 1, 0],
       [0, 0, 1]])

  • From lattice parameters \(a\), \(b\), \(c\), \(\alpha\), \(\beta\), \(\gamma\):

    >>> lattice = Lattice(1, 1, 1, 90, 90, 90)
>>> import numpy as np
>>> np.round(lattice.cell, decimals=1)
array([[1., 0., 0.],
       [0., 1., 0.],
       [0., 0., 1.]])

Numerical tolerance#

As in the a package itself the Lattice class has two attributes, that control the numerical tolerance

Hint

The numerical tolerance is used in the lattice standardization and in the identification of the lattice type. If Lattice.type() does not return an expected type, then you can try to reduce the numerical tolerance.

Lattice type#

Bravais lattice type is lazily identified when it is needed:

>>> lattice = Lattice(1, 1, 1, 90, 90, 90)
>>> lattice.type()
'CUB'

Identification procedure is implemented in the lepage() function. For the brief algorithm description see LePage algorithm.

Note

Lattice identification is not a trivial task and may be time consuming. The algorithm is based on the assumption that the lattice`s unit cell is primitive. As a rule of thumb, Wulfric will identify the lattice type only if it is explicitly required for the task.

Variation of the lattice#

Some Bravais lattice types have several variations. The lattice variation requires the lattice to be standardized. For the standardization of the lattice just call Lattice.standardize() method:

To check the variation of the lattice use Lattice.variation attribute:

>>> lattice = lattice_example("BCT")
>>> lattice.variation
'BCT1'
>>> lattice = Lattice(1, 1, 1, 90, 90, 90)
>>> lattice.variation
'CUB'

Reference attributes#

You can use the following attributes for the information about the lattice based on the Bravais type:

>>> lattice = Lattice([[1, 0, 0], [0, 1, 0], [0, 0, 1]])
>>> lattice.pearson_symbol
'cP'
>>> lattice.crystal_family
'c'
>>> lattice.centring_type
'P'

Lattice parameters#

All lattice parameters can be accessed as attributes:

  • Real space

>>> lattice = Lattice([[1, 0, 0], [0, 1, 0], [0, 0, 1]])
>>> lattice.a1
array([1, 0, 0])
>>> lattice.a2
array([0, 1, 0])
>>> lattice.a3
array([0, 0, 1])
>>> lattice.cell
array([[1, 0, 0],
       [0, 1, 0],
       [0, 0, 1]])
>>> lattice.a
1.0
>>> lattice.b
1.0
>>> lattice.c
1.0
>>> lattice.alpha
90.0
>>> lattice.beta
90.0
>>> lattice.gamma
90.0
>>> lattice.unit_cell_volume
1.0
>>> lattice.parameters
(1.0, 1.0, 1.0, 90.0, 90.0, 90.0)

  • Reciprocal space

>>> from math import pi
>>> lattice = Lattice([[2*pi, 0, 0], [0, 2*pi, 0], [0, 0, 2*pi]])
>>> lattice.b1
array([1., 0., 0.])
>>> lattice.b2
array([0., 1., 0.])
>>> lattice.b3
array([0., 0., 1.])
>>> lattice.reciprocal_cell
array([[1., 0., 0.],
       [0., 1., 0.],
       [0., 0., 1.]])
>>> # Since 0.4.0 there is a shortcut in place
>>> lattice.rcell
array([[1., 0., 0.],
       [0., 1., 0.],
       [0., 0., 1.]])
>>> round(lattice.k_a, 4)
1.0
>>> round(lattice.k_b, 4)
1.0
>>> round(lattice.k_c, 4)
1.0
>>> lattice.k_alpha
90.0
>>> lattice.k_beta
90.0
>>> lattice.k_gamma
90.0

Hint

Not all properties of the lattice are listed here (for examples the one of the conventional cell are not even mentioned). See Lattice for the full list of properties.

K points#

Path in reciprocal space and k points for plotting and calculation are implemented in a separate class Kpoints. It is expected to be accessed through the Lattice.kpoints attribute. Note that you can work with kpoints from the instance of the Lattice, since the instance of the Kpoints class is created when the property is accessed for the first time and stored internally for later use:

>>> lattice = Lattice(1, 1, 1, 90, 90, 90)
>>> lattice.kpoints.add_hs_point("CP", [0.5, 0.5, 0.5], label="Custom label")
>>> lattice.kpoints.path = "G-X|M-CP-X"
>>> lattice.kpoints.path_string
'G-X|M-CP-X'
>>> kp = lattice.kpoints
>>> kp.path_string
'G-X|M-CP-X'
>>> kp.path = "G-X|M-X"
>>> kp.path_string
'G-X|M-X'
>>> lattice.kpoints.path_string
'G-X|M-X'

Note

For each Bravais lattice type there is a predefined path and set of kpoints in reciprocal space. See Bravais lattices for more details. Standardization of the unit cell is required prior to the v0.4.0. As of version 0.4.0 and later standardization is not required and high symmetry kpoints are computed with respect to any given cell.

For the full guide on how to use Kpoints class see K points.