.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "examples_generated/external_calculators/external_calculators_cp2k.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

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

        :ref:`Go to the end <sphx_glr_download_examples_generated_external_calculators_external_calculators_cp2k.py>`
        to download the full example code.

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

.. _sphx_glr_examples_generated_external_calculators_external_calculators_cp2k.py:

.. _ext_calc_cp2k:

External calculators - CP2K
---------------------------

.. _CP2K: https://www.cp2k.org/

CP2K is a program to perform atomistic and molecular simulations of solid
state, liquid, molecular, and biological systems. It provides a general
framework for different methods such as e.g., density functional theory
(DFT) using a mixed Gaussian and plane waves approach (GPW).

.. GENERATED FROM PYTHON SOURCE LINES 16-18

We perform an example CP2K DFT calculation by first importing the calculator
for CP2K and creating a bulk silicon example atoms object.

.. GENERATED FROM PYTHON SOURCE LINES 19-25

.. code-block:: Python


    from ase.build import bulk
    from ase.calculators.cp2k import CP2K

    atoms = bulk('Si')








.. GENERATED FROM PYTHON SOURCE LINES 26-27

Next, we set up a calculator object and specify CP2K's calculation parameters.

.. GENERATED FROM PYTHON SOURCE LINES 28-34

.. code-block:: Python


    calc = CP2K(
        xc='LDA',  # Exchange-correlation functional
        cutoff=400,  # Plane-wave energy cutoff
    )








.. GENERATED FROM PYTHON SOURCE LINES 35-36

and run the calculation:

.. GENERATED FROM PYTHON SOURCE LINES 36-40

.. code-block:: Python


    atoms.calc = calc
    energy = atoms.get_potential_energy()
    print(energy)




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

 .. code-block:: none

    -198.42147599595





.. _sphx_glr_download_examples_generated_external_calculators_external_calculators_cp2k.py:

.. only:: html

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

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

      :download:`Download Jupyter notebook: external_calculators_cp2k.ipynb <external_calculators_cp2k.ipynb>`

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

      :download:`Download Python source code: external_calculators_cp2k.py <external_calculators_cp2k.py>`

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

      :download:`Download zipped: external_calculators_cp2k.zip <external_calculators_cp2k.zip>`


.. only:: html

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

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