On Monday July 6th, the nanoHUB will be intermittently unavailable due to scheduled maintenance. All tool sessions will be shut down early in the morning. Home directories and tools will be unavailable most of the day. We apologize for any inconvenience this may cause. close


Support Options

Submit a Support Ticket


DFT calculations with Quantum ESPRESSO

By Janam Jhaveri1, Ravi Pramod Kumar Vedula1, Alejandro Strachan1, Benjamin P Haley1

1. Purdue University

DFT calculations of molecules and solids

Launch Tool

You must login before you can run this tool.

Version 2.9 - published on 24 Jun 2015

doi:10.4231/D3599Z291 cite this

This tool is closed source.

View All Supporting Documents



Published on


This tool enables nanoHUB users to run quantum ESPRESSO, a powerful electronic structure code. Users can perform total energy calculations, energy minimization to predict structures, obtain the Kohn-Sham band structure of periodic systems as well as phonons. Version 2 includes: - Energy evolution plots - SCF output - Cell and force relax - Output of Stress and forces - Simultaneous bandstructure and phonon calculations

Powered by

Quantum ESPRESSO: http://www.pwscf.org/ ""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)."


Graphical user interface development: Janam Jhaveri and Ravi Vedula Graphical user interface design: Alejandro Strachan, Ben Haley, Janam Jahveri, and Ravi Vedula Simulation engine: "Quantum ESPRESSO is an initiative of the DEMOCRITOS National Simulation Center(Trieste) and SISSA (Trieste), in collaboration with the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Fédérale de Lausanne, Princeton University, the Massachusetts Institute of Technology, and Oxford University. Courses on modern electronic-structure theory with hands-on tutorials on the Quantum ESPRESSO codes are offered on a regular basis in developed as well as devoloping countries, in collaboration with the Abdus Salam International Centre for Theoretical Physics in Trieste." From: http://www.pwscf.org/project.php

Sponsored by


Cite this work

Researchers should cite this work as follows:

  • Janam Jhaveri; Ravi Pramod Kumar Vedula; Alejandro Strachan; Benjamin P Haley (2015), "DFT calculations with Quantum ESPRESSO," http://nanohub.org/resources/dftqe. (DOI: 10.4231/D3599Z291).

    BibTex | EndNote


nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.