.. only:: html

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

        Click :ref:`here <sphx_glr_download_auto_examples_plot_band_center_plot_band_center.py>`     to download the full example code
    .. rst-class:: sphx-glr-example-title

    .. _sphx_glr_auto_examples_plot_band_center_plot_band_center.py:


==================================
Calculating band center using vdos
==================================

This example shows how to plot projected density of states


.. code-block:: default


    import os
    from pdos_overlap.vasp_dos import get_example_data
    from pdos_overlap.vasp_dos import VASP_DOS
    from pdos_overlap.plotting_tools import set_figure_settings








Load DOSCAR file
----------------

First we will, get the example data, load a DOSCAR file and use it to
instantiate a VASP_DOS object.


.. code-block:: default


    set_figure_settings('paper')
    example_path = get_example_data()
    DOSCAR = os.path.join(example_path, 'C2H4/DOSCAR')
    PDOS = VASP_DOS(DOSCAR)








Calculate and print band centers
--------------------------------

This method uses the the site and spin orbital projected density. It sums the
spin orbital densities to get energy sub-level band centers.


.. code-block:: default


    orbitals = [key for key in PDOS.orbital_dictionary.keys() if 's' in key or 'p' in key]
    
    band_centers = PDOS.get_band_center([0], orbital_list=orbitals\
                                        , max_energy=PDOS.e_fermi, sum_spin=False)

    for count, orbital in enumerate(orbitals):
        print(orbital + ' band center :' + str(band_centers[count]))




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

 Out:

 .. code-block:: none

    s+ band center :-17.178867110984445
    s- band center :-17.178845887899325
    py+ band center :-8.756540885848858
    py- band center :-8.756524623910577
    pz+ band center :-11.145902800385862
    pz- band center :-11.14591890144209
    px+ band center :-8.756562549409367
    px- band center :-8.756548208350123





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

   **Total running time of the script:** ( 0 minutes  1.335 seconds)


.. _sphx_glr_download_auto_examples_plot_band_center_plot_band_center.py:


.. only :: html

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



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

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



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

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


.. only:: html

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

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