Quantum Espresso

This is the landing page for Quantum Espresso which contains examples, tutorials and other contributed resources for using Quantum Espresso on the UFS HPC.

Quantum Espresso is an open-source software package that is used to perform electronic-structure calculations and materials modelling on the nanoscale.

It utilizes plane waves, pseudo-potentials and Density Function Theory (DFT)

UFS HPC Usage Example

Quantum Espresso is available on the UFS HPC via environmental modules and submission of jobs are facilitated by a custom script written by the UFS HPC team.

Follow these steps to submit a Quantum Espresso job:

1. Login to the UFS HPC. If using a VNC session, open a terminal.
   
   

2. Load the Quantum Espresso module (current version is 6.4.1):

   $ module load qe/6.4.1
   

3. The custom script submit_qe allows you to submit jobs with any of the programs located in the Quantum Expresso bin directory:

   $ ls $QE_DIR/bin
   

4. Prepare the input file (expr_1.input) your chosen program and place the file into a suitably named directory (expr_1 as example here). Change the current directory to this newly created directory:

   $ cd expr_1
   

5. Now run the submit_qe script with your input file as mandatory input. In this example the pw.x program is used:

   $ submit_qe -a pw.x -c 16 -m 16Gb -t 16:00:00 expr_1.input
   

   For information on the options available, consult the Script Reference

Script Reference

Command-line switch	Option	Description	Default Value
-a	Application	The application to run - from the QE/bin dir	pw.x
-c	Cores	The number of cores per machine	32
-d	Diagonal	The number of diagonalization	1
-l	NPool	Number of npools	1
-g	Groups	Number of task groups	1
-i	Images	Number of images	1
-n	Nodes	Number of nodes	1
-m	Memory	RAM for the job	2Gb
-p	Pseudodir	Psuedo directory to use	/home/user_name/espresso/pseudo
-t	Time	The estimate duration of the job (hh:mm:ss)	100:00:00
-h	Help	Displays the help screen

Performance Notes

Recommended resources per session

• 16 - 32 CPU cores
• 1 Node
• 16 GB Memory

Benchmarks

No benchmarks are available.

UFS HPC Community Guides and Tutorials

• No community guides are available.

Official site and documentation

• Site
• Manual

Licensing Information

• Quantum Espresso is free to use and distribute under the terms of the GNU General Public License Version 2

Primary citations

Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., ... & Wentzcovitch, R. M. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of physics: Condensed matter, 21(39), 395502.

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M. B., Calandra, M., ... & Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of physics: Condensed matter, 29(46), 465901.

Please remember to cite any additional methods used.

External Guides and Resources

• Tutorials
• If you know of a guide/tutorial that you have found useful, please help us share it by contacting the HPC staff at hpc@ufs.ac.za