.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "examples\00-band_structure\plot_atomic_levels.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

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

        :ref:`Go to the end <sphx_glr_download_examples_00-band_structure_plot_atomic_levels.py>`
        to download the full example code.

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

.. _sphx_glr_examples_00-band_structure_plot_atomic_levels.py:


.. _ref_plotting_atomic_levels:

Plotting Atomic Levels
~~~~~~~~~~~~~~~~~~~~~~

This example illustrates how to plot atomic energy levels for the compound hBN-CNCN at the GAMMA point using the `pyprocar` package.

Preparation
-----------
Before diving into plotting, we need to download the example files. Use the following code to do this. Once downloaded, specify the `data_dir` to point to the location of the downloaded data.

.. code-block::
   :caption: Downloading example

    import pyprocar

    data_dir = pyprocar.download_example(
                                save_dir='', 
                                material='hBN-CNN',
                                code='vasp', 
                                spin_calc_type='spin-polarized-colinear',
                                calc_type='gamma'
                               )

.. GENERATED FROM PYTHON SOURCE LINES 28-31

Setting up the environment
--------------------------
First, we will import the necessary libraries and set up our data directory path.

.. GENERATED FROM PYTHON SOURCE LINES 31-40

.. code-block:: Python


    import os
    import pyprocar

    # Define the directory containing the example data
    data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}hBN-CNCN"










.. GENERATED FROM PYTHON SOURCE LINES 41-45

Plotting in Atomic Mode
-----------------------
The atomic mode is used to plot the energy levels at a specific k-point. In this example, we focus on the GAMMA point. 
The plot will display energy levels for specific atoms in the range of -6 to 6 eV. 

.. GENERATED FROM PYTHON SOURCE LINES 45-57

.. code-block:: Python


    # Define the atom indices we're interested in
    atoms = [96, 97, 0, 1, 2, 3, 42, 44]

    # Plot the atomic bands
    pyprocar.bandsplot(
        code='vasp',  # Specify the DFT code used. In this case, it's VASP.
        dirname=data_dir,
        mode='atomic',
        elimit=[-6, 6],  # Energy range for the plot
        clim=[-0.4, 0.4],  # Color limit for the plot
        atoms=atoms,  # Atoms for which we want to plot the energy levels
    )


.. image-sg:: /examples/00-band_structure/images/sphx_glr_plot_atomic_levels_001.png
   :alt: plot atomic levels
   :srcset: /examples/00-band_structure/images/sphx_glr_plot_atomic_levels_001.png
   :class: sphx-glr-single-img


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

 .. code-block:: none


                ----------------------------------------------------------------------------------------------------------
                There are additional plot options that are defined in the configuration file. 
                You can change these configurations by passing the keyword argument to the function.
                To print a list of all plot options set `print_plot_opts=True`

                Here is a list modes : plain , parametric , scatter , atomic , overlay , overlay_species , overlay_orbitals
                ----------------------------------------------------------------------------------------------------------
            

                WARNING : `fermi` is not set! Set `fermi={value}`. The plot did not shift the bands by the Fermi energy.
                ----------------------------------------------------------------------------------------------------------
            
    z:\research projects\pyprocar\pyprocar\plotter\ebs_plot.py:604: UserWarning: Attempting to set identical low and high xlims makes transformation singular; automatically expanding.
      self.ax.set_xlim(interval)
    Atomic plot: bands.shape  : (2, 246, 2)
    Atomic plot: spd.shape    : (2, 246, 98, 1, 9, 2)
    Atomic plot: kpoints.shape: (2, 3)

    (<Figure size 900x600 with 2 Axes>, <Axes: ylabel='E (eV)'>)




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

   **Total running time of the script:** (0 minutes 1.159 seconds)


.. _sphx_glr_download_examples_00-band_structure_plot_atomic_levels.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download Jupyter notebook: plot_atomic_levels.ipynb <plot_atomic_levels.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: plot_atomic_levels.py <plot_atomic_levels.py>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_