QUANTUM ESPRESSO
=================================================

What is Quantum ESPRESSO
-------------------------

**Quantum Espresso**  is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Quantum ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds onto newly-restructured electronic-structure codes (PWscf, PHONON, CP90, FPMD, Wannier) that have been developed and tested by some of the original authors of novel electronic-structure algorithms - from Car-Parrinello molecular dynamics to density-functional perturbation theory - and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency is still our main focus. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

In this page you can find the launching and submission syntax for Quantum espresso codes on the `ENEA-GRID <https://www.eneagrid.enea.it/>`_. Please, read the following documentation for running serial/parallel application on CRESCO clusters using LSF framework: `Batch Jobs / LSF <https://www.afs.enea.it/project/eneagrid/Resources/CRESCO_documents/Guide/LSF.html>`_. This is not a tutorial about using codes like PWscf, cp, etc. for that, you may find `documentation <https://www.quantum-espresso.org/documentation/>`_ and `tutorial <https://www.quantum-espresso.org/tutorials/>`_ on the official web site `<www.quantum-espresso.org>`_.

ENEA-GRID/CRESCO utilization rules
-----------------------------------

JOB SUBMISSION SCRIPT on CRESCO6
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

To submit on CRESCO6 use the script named **qe** . To know the installed versions simply type:

**For help on how to use the script:**

.. code-block:: bash

   qe --version
   qe --help


+----------------+-----------------------------------------------------------------------------------------------------+
| CRESCO Cluster |      CRESCO6 front-end **cresco6x001** **cresco6x002**                                              |
|                |                                                                                                     |
+================+=====================================================================================================+
| LSF submission | bsub -n N -q queue bsub_options -o lsf.out -e file.err qe version mode exe input.inp output.out args|
|                |                                                                                                     |
+----------------+-----------------------------------------------------------------------------------------------------+

+--------------------------------------------------------------------------------------------------------------+
| **where:**                                                                                                   |
+==============================================================================================================+
| **version** = Quantum Espresso version (e.g. 6.3.0)                                                          |
+--------------------------------------------------------------------------------------------------------------+
| **mode** = par or ser (i.e. parallel or serial)                                                              |
+--------------------------------------------------------------------------------------------------------------+
| **exe** = QE 6.3.0 executables list (`link <https://www.afs.enea.it/software/qu_esp/list_6.1.0.txt>`_)       |
+--------------------------------------------------------------------------------------------------------------+
| **args** = -nimage, -npool, -nband, -ntg, -northo, -ndiag, useful to improve parallel scalability            |
| (`link <https://www.quantum-espresso.org/documentation/>`_)                                                  |
+--------------------------------------------------------------------------------------------------------------+


**Example of job submission on CRESCO6**

- To submit a job on CRESCO6 using the PWscf module of the 6.3.0 version with only MPI parallelism and using 96 processors:

.. code-block:: bash

   bsub -n 96 -q cresco6_48h24 -o lsf_file.out -e file.err qe 6.3.0 par pw input.inp output.out

- Interactive submission of serial version 6.3.0 on CRESCO6 using the PWscf module:
  
.. code-block:: bash

   qe 6.3.0 ser pw input.inp output.out

Pseudopotentials:
~~~~~~~~~~~~~~~~~~

- different types of pseudopotentials are in the directory /afs/enea.it/software/qu_esp/pseudo/ (`list <https://www.afs.enea.it/software/qu_esp/list_psp.txt>`_, `link <https://www.afs.enea.it/software/qu_esp/pseudo.html>`_)

- external links:

`<http://www.quantum-espresso.org/pseudopotentials/>`_

`<https://www.materialscloud.org/discover/sssp/table/efficiency>`_

`<http://www.physics.rutgers.edu/gbrv/>`_

`<http://nninc.cnf.cornell.edu>`_

**vdW_kernel_table** is in the directory /afs/enea.it/software/qu_esp/pseudo/.

.. code-block:: bash

   Some useful bsub options: -W time_in_minute, -R "span[ptile=16]", -R "span[ptile=48]",
   -R "same[model]", -R "select[model==xxx]",
   -R "select[hname==crescoxx1 || hname==crescoxx2]", -R "select[hname!=crescoxx3]".