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

.. only:: html

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

        Click :ref:`here <sphx_glr_download_gallery_plot_hist.py>`
        to download the full example code or to run this example in your browser via Binder

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

.. _sphx_glr_gallery_plot_hist.py:


Structural relaxation
=====================

This example shows how to analyze the results of a
structure relaxation run using the HIST.nc file.

.. GENERATED FROM PYTHON SOURCE LINES 9-30



.. rst-class:: sphx-glr-horizontal


    *

      .. image:: /gallery/images/sphx_glr_plot_hist_001.png
          :alt: plot hist
          :class: sphx-glr-multi-img

    *

      .. image:: /gallery/images/sphx_glr_plot_hist_002.png
          :alt: plot hist
          :class: sphx-glr-multi-img


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

 Out:

 .. code-block:: none

    Full Formula (Si1 C1)
    Reduced Formula: SiC
    abc   :   3.064763   3.064763   3.064763
    angles:  60.000000  60.000000  60.000000
    Sites (2)
      #  SP        a     b      c  cartesian_forces
    ---  ----  -----  ----  -----  -----------------------
      0  C     -0     0     -0     [-0. -0. -0.] eV ang^-1
      1  Si     0.25  0.25   0.25  [-0. -0. -0.] eV ang^-1






|

.. code-block:: default

    from abipy.abilab import abiopen
    import abipy.data as abidata

    # Open the HIST file.
    # (alternatively one can use the shell and `abiopen.py OUT_HIST.nc -nb`
    # to open the file in jupyter notebook.
    hist = abiopen(abidata.ref_file("sic_relax_HIST.nc"))

    # The structure at the end of the structural relaxation.
    print(hist.final_structure)

    # Plot the evolution of the lattice parameters, forces, etotal, ...
    hist.plot(tight_layout=True)

    # For the plotly version use:
    hist.plotly()

    # Plot the total energy at the different relaxation steps.
    hist.plot_energies(tight_layout=True)

    hist.close()


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

   **Total running time of the script:** ( 0 minutes  0.558 seconds)


.. _sphx_glr_download_gallery_plot_hist.py:


.. only :: html

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


  .. container:: binder-badge

    .. image:: images/binder_badge_logo.svg
      :target: https://mybinder.org/v2/gh/abinit/abipy/gh-pages?filepath=notebooks/gallery/plot_hist.ipynb
      :alt: Launch binder
      :width: 150 px


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

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



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

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


.. only:: html

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

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