General
*******

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 https://www.quantum-
espresso.org and Required citations.

See also:

  Tutorials for Quantum ESPRESSO with the graphical user interface


Release AMS2026.1
=================

* Magnetic Anisotropy Energy (MAE) available as an engine property.

* Normal mode calculations for metals without calculation of
  intensities.

* Improved logic detecting translational/rotational modes in
  vibrational analysis.

* Grand Cannonical SCF calculation are now also supported via AMS.

* Optimized Disk I/O for more efficient data handling.


Release AMS2025.1
=================

* Expanded compatibility with key tasks: PESExploration, PESScan,
  Replay, Lattice Optimization, Molecular Dynamics, and Numerical
  Phonons.

* Improved restart mechanism for self-consistent field (SCF)
  calculations and property evaluations.

* New functionality to calculate work functions for surfaces,
  including integration with PLAMS.

* New support for calculating IR/Raman spectra, including integrated
  visualization in the GUI and PLAMS scripting.

* New support for phonon calculations, covering phonon band
  structures, density of states (DOS), and thermodynamic properties,
  with integrated visualization in the GUI and PLAMS scripting.

* Enhanced band structure plotting with automatic generation of high-
  symmetry k-point paths in the Brillouin zone, supporting both the
  Setyawan-Curtarolo and Hinuma conventions.

* Improved error management system that detects runtime errors within
  Quantum ESPRESSO and reports them back to AMS without system
  crashes.


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: https://www.quantum-espresso.org

More details at https://www.quantum-espresso.org/quote

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

See also the required citations for the AMS Driver.
