.. index:: Quantum ESPRESSO
.. _Quantum ESPRESSO:

Quantum ESPRESSO
================

Description
-----------

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

User instructions
-----------------

Quantum ESPRESSO is available via the modules system.  Load the appropriate module to add the suite of codes to your environment:

.. code-block:: bash

    $ module load espresso/6.1

Extensive documentation can be found at the `Quantum ESPRESSO website <http://www.quantum-espresso.org/user_guide/user_guide.html>`_.

Source
------

http://www.quantum-espresso.org

License
-------

GNU General Public License.

Admin notes
-----------

.. code-block:: bash

    $ module load intel mkl openmpi
    $ ./configure --prefix=/common/debian/8.1/MPI/intel/2017.4/openmpi/2.1/espresso/espresso-6.1
    $ make all
    $ (cd PW/tests/ && ./check_pw.x.j)
    $ (cd CPV/tests/ && ./check_cp.x.j)
    $ make install