.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "user-guide/usage/visualization/plot_6_kpath.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_user-guide_usage_visualization_plot_6_kpath.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_user-guide_usage_visualization_plot_6_kpath.py:


*******************
K-path and k-points
*******************

This page explains how to plot a set of atoms.

.. GENERATED FROM PYTHON SOURCE LINES 29-59

.. code-block:: Python


    import wulfric
    import numpy as np

    cell = np.array(
        [
            [5.64, 0.00, 0.00],
            [0.00, 5.64, 0.00],
            [0.00, 0.00, 5.64],
        ]
    )
    atoms = {
        "names": ["Cl1", "Cl2", "Cl3", "Cl4", "Na1", "Na2", "Na3", "Na4"],
        "positions": np.array(
            [
                (0, 0, 0),
                (1 / 2, 1 / 2, 0),
                (1 / 2, 0, 1 / 2),
                (0, 1 / 2, 1 / 2),
                (1 / 2, 1 / 2, 1 / 2),
                (1 / 2, 0, 0),
                (0, 1 / 2, 0),
                (0, 0, 1 / 2),
            ]
        ),
    }

    spglib_data = wulfric.get_spglib_data(cell, atoms)









.. GENERATED FROM PYTHON SOURCE LINES 60-62

Best way to interact with high-symmetry points and k-path is trough the
:py:class:`wulfric.Kpoints`. First, we create one

.. GENERATED FROM PYTHON SOURCE LINES 62-67

.. code-block:: Python


    kp = wulfric.Kpoints.from_crystal(
        cell, atoms, spglib_data=spglib_data, convention="HPKOT"
    )








.. GENERATED FROM PYTHON SOURCE LINES 68-69

Now one can check the recommended k-path and pre-defined high-symmetry points

.. GENERATED FROM PYTHON SOURCE LINES 69-74

.. code-block:: Python


    print(kp.path_string)

    print(kp.hs_table())





.. rst-class:: sphx-glr-script-out

 .. code-block:: none

    GAMMA-X-U|K-GAMMA-L-W-X
    Name        rel_b1      rel_b2      rel_b3          k_x         k_y         k_z
    GAMMA   0.00000000  0.00000000  0.00000000   0.00000000  0.00000000  0.00000000
    X       0.00000000  1.00000000  0.00000000   0.00000000  1.11403995  0.00000000
    L       0.50000000  0.50000000  0.50000000   0.55701997  0.55701997  0.55701997
    W       0.50000000  1.00000000 -0.00000000   0.55701997  1.11403995 -0.00000000
    W2      0.00000000  1.00000000  0.50000000   0.00000000  1.11403995  0.55701997
    K       0.75000000  0.75000000 -0.00000000   0.83552996  0.83552996 -0.00000000
    U       0.25000000  1.00000000  0.25000000   0.27850999  1.11403995  0.27850999




.. GENERATED FROM PYTHON SOURCE LINES 75-79

High-symmetry points are given by relative coordinates with respect to the reciprocal
cell of the original cell. However, the points correspond to the Brillouin zone of the
**primitive** cell, which may or may not be the one that have k-path and high symmetry
points lying on its edges

.. GENERATED FROM PYTHON SOURCE LINES 79-97

.. code-block:: Python


    prim_cell, _ = wulfric.crystal.get_primitive(cell, atoms, spglib_data=spglib_data)

    pe = wulfric.PlotlyEngine(_sphinx_gallery_fix=True)

    pe.plot_brillouin_zone(
        cell=prim_cell, color="red", legend_label="Brillouin zone of primitive cell"
    )
    pe.plot_kpath(kp=kp, legend_label="K-path")
    pe.plot_kpoints(kp=kp, legend_label="K-points")


    pe.plot_brillouin_zone(
        cell=cell, color="chocolate", legend_label="Brillouin zone of original cell"
    )

    pe.show()






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.. rst-class:: sphx-glr-timing

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.. _sphx_glr_download_user-guide_usage_visualization_plot_6_kpath.py:

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