.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "school-tutorials/trilmax-2025/1_python-library/plot_6_wulfric.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

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

        :ref:`Go to the end <sphx_glr_download_school-tutorials_trilmax-2025_1_python-library_plot_6_wulfric.py>`
        to download the full example code.

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

.. _sphx_glr_school-tutorials_trilmax-2025_1_python-library_plot_6_wulfric.py:


(extra) K-points with wulfric
*****************************


.. admonition:: Tutorial tasks

    * Get kpoints for future dispersion calculations with |wulfric|_.
    * (extra) Visualize Brillouin zone, k-points and k-path with
      :py:class:`wulfric.PlotlyEngine`.
    * (extra) Create a crystal on |wulfric-FCC|_ lattice with |wulfric|_. Visualize and
      compare primitive and conventional cells. Compute k-points, k-path. Compare
      reciprocal cell of conventional cell, reciprocal cell of primitive cell and
      ``wulfric.Kpoints.rcell``.


One way to get a set of k-points and a k-path in reciprocal space is to use |wulfric|_
package.

We recommend to use its :py:class:`wulfric.Kpoints` interface. Here we provide
not the most straightforward way to interact with it, but the one that gives access
to symmetry information. Note that symmetry search in wulfric is powered by |spglib|_.

Wulfric operates on the crystal structure. First, get the information from |spglib|_ via
wulfric's interface to it.

.. GENERATED FROM PYTHON SOURCE LINES 27-38

.. code-block:: Python


    import wulfric
    import magnopy

    spinham = magnopy.examples.cubic_ferro_nn(S=1)

    spglib_data = wulfric.get_spglib_data(
        cell=spinham.cell,
        atoms=spinham.atoms,
    )








.. GENERATED FROM PYTHON SOURCE LINES 39-40

Next, display the information about the space group or Bravais lattice type

.. GENERATED FROM PYTHON SOURCE LINES 40-44

.. code-block:: Python


    print(spglib_data.space_group_number)
    print(spglib_data.crystal_family + spglib_data.centring_type)





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

 .. code-block:: none

    221
    cP




.. GENERATED FROM PYTHON SOURCE LINES 45-48

Now you can create an instance of :py:class:`wulfric.Kpoints` class with one of
the implemented |wulfric-conventions|_ for the automatic choice of the high-symmetry
points and k-path.

.. GENERATED FROM PYTHON SOURCE LINES 48-85

.. code-block:: Python



    kp_sc = wulfric.Kpoints.from_crystal(
        cell=spinham.cell,
        atoms=spinham.atoms,
        spglib_data=spglib_data,
        convention="SC",
    )

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

    # magnopy.PlotlyEngine() can be used as well
    pe = wulfric.PlotlyEngine(_sphinx_gallery_fix=True)

    pe.plot_cell(
        cell=wulfric.cell.get_reciprocal(spinham.cell), legend_label="Reciprocal cell"
    )

    pe.plot_kpath(kp_sc, legend_label="K-path (SC)", color="GoldenRod", legend_group="SC")
    pe.plot_kpoints(
        kp_sc, color="DarkBlue", legend_label="K-points (SC)", legend_group="SC"
    )

    pe.plot_kpath(
        kp_hpkot, legend_label="K-path (HPKOT)", color="ForestGreen", legend_group="HPKOT"
    )
    pe.plot_kpoints(
        kp_sc, color="Black", legend_label="K-points (HPKOT)", legend_group="HPKOT"
    )

    pe.show(axes_visible=False)






.. raw:: html

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    </div>
    <br />
    <br />

.. GENERATED FROM PYTHON SOURCE LINES 86-87

Default convention is HPKOT

.. GENERATED FROM PYTHON SOURCE LINES 87-95

.. code-block:: Python


    kp = wulfric.Kpoints.from_crystal(
        cell=spinham.cell,
        atoms=spinham.atoms,
        spglib_data=spglib_data,
    )









.. GENERATED FROM PYTHON SOURCE LINES 96-99

The objects above provide a simple interface

*   For calculations (:py:meth:`wulfric.Kpoints.points`)

.. GENERATED FROM PYTHON SOURCE LINES 99-103

.. code-block:: Python


    lswt = magnopy.LSWT(spinham, spin_directions=[[0, 0, 1]])
    omegas = [lswt.omega(k=kpoint)[0].real for kpoint in kp.points()]








.. GENERATED FROM PYTHON SOURCE LINES 104-105

*   And for plotting

.. GENERATED FROM PYTHON SOURCE LINES 105-118

.. code-block:: Python


    import matplotlib.pyplot as plt

    _, ax = plt.subplots()

    ax.plot(kp.flat_points(), omegas)

    ax.set_xticks(kp.ticks(), kp.labels)
    ax.vlines(kp.ticks(), 0, 1, transform=ax.get_xaxis_transform(), color="grey", lw=0.5)
    ax.set_xlim(kp.ticks()[0], kp.ticks()[-1])

    plt.show()




.. image-sg:: /school-tutorials/trilmax-2025/1_python-library/images/sphx_glr_plot_6_wulfric_001.png
   :alt: plot 6 wulfric
   :srcset: /school-tutorials/trilmax-2025/1_python-library/images/sphx_glr_plot_6_wulfric_001.png
   :class: sphx-glr-single-img






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

   **Total running time of the script:** (0 minutes 1.392 seconds)


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