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

.. only:: html

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

        :ref:`Go to the end <sphx_glr_download_howtos_generated_howto_optimization_optimize_structure.py>`
        to download the full example code.

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

.. _sphx_glr_howtos_generated_howto_optimization_optimize_structure.py:

.. _howto_optimization_relaxation:

Simple structure relaxation
===========================

.. GENERATED FROM PYTHON SOURCE LINES 7-8

This is a very simple example of a structure relaxation.

.. GENERATED FROM PYTHON SOURCE LINES 8-17

.. code-block:: Python


    from ase.build import molecule
    from ase.calculators.emt import EMT
    from ase.optimize import BFGS

    atoms = molecule('H2O')
    atoms.calc = EMT()
    opt = BFGS(atoms, trajectory='H2O.traj')
    opt.run(fmax=0.05)




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

 .. code-block:: none

          Step     Time          Energy          fmax
    BFGS:    0 15:29:31        2.619811        7.738365
    BFGS:    1 15:29:31        1.912906        1.345448
    BFGS:    2 15:29:31        1.882033        0.403474
    BFGS:    3 15:29:31        1.879275        0.031663

    np.True_




.. _sphx_glr_download_howtos_generated_howto_optimization_optimize_structure.py:

.. only:: html

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

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

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

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

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

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: optimize_structure.zip <optimize_structure.zip>`


.. only:: html

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

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