This manual describes the interface between the AMS Driver and the Quantum ESPRESSO engine. Starting with AMS2024, the AMS Driver can obtain, for example, atomic forces from Quantum ESPRESSO to update the atomic positions in

  • geometry optimizations,

  • molecular dynamics,

  • nudged elastic band,

  • PES Scans

or any of the other AMS Driver tasks. The output is given in the normal AMS format which means it can natively be used with PLAMS and ParAMS.

Quantum ESPRESSO itself is a free and open-source collection of programs that is not developed by SCM. See and Required citations.

See also

Tutorials for Quantum ESPRESSO with the graphical user interface

Release AMS2024.1

  • Quantum ESPRESSO version 7.1

  • New pseudopotential libraries

  • The graphical user interface now supports the AMS engine version of Quantum ESPRESSO. It no longer supports the standalone Quantum ESPRESSO.

  • Support for DOS, PDOS, and band structure calculations including automatic path generation through the Brillouin zone.

  • Support for numerical phonon calculations

  • Small changes to the input syntax: new ways of specifying pseudopotentials and starting_magnetization. This is a breaking change with respect to the alpha release of the Quantum ESPRESSO engine in AMS2023.

  • Support more input keywords, for example hybrid functionals.

  • Windows support

  • Use MPI to launch Quantum ESPRESSO in parallel by default on Windows and Linux (and use OpenMP on MacOS)

  • When running on a local machine you can use the environment variable NSCM to control the number of MPI processes, just like for any other AMS engine

  • Improved documentation.

  • Error messages by Quantum ESPRESSO are now more clearly reported.

Release AMS2023.1

  • Quantum ESPRESSO is now available as an AMS engine (alpha release). This means that it can be used with all tasks from the AMS driver and from Python with PLAMS.

  • The QE version is now 7.1.

Required citations

In publications or presentations arising from the use of Quantum ESPRESSO, please cite

  • “P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);

  • “P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);

  • “P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);

  • URL:

More details at

Also take care to cite the sources for the pseudopotential families and individual pseudopotential files.

See also the required citations for the AMS Driver.