Quantum ESPRESSO

General

• QE Web site: http://www.quantum-espresso.org
• EPW web site: http://epw.org.uk

• User's Guide: https://www.quantum-espresso.org/Doc/user_guide/user_guide.html

Installation: https://www.quantum-espresso.org/Doc/user_guide/node7.html

• Input keywords: https://www.quantum-espresso.org/Doc/INPUT_PW.html

• CC Docs page: https://docs.computecanada.ca/wiki/Quantum_ESPRESSO

Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components.

The projector augmented wave method (PAW) is a technique used in ab initio electronic structure calculations. It is a generalization of the pseudopotential and linear augmented-plane-wave methods, and allows for density functional theory calculations to be performed with greater computational efficiency.

See Wikipedia: https://en.wikipedia.org/wiki/Projector_augmented_wave_method

Since 26 April 2016 EPW is distributed as part of the Quantum ESPRESSO suite.

• EPW home (version history): http://epw.org.uk/Main/About

EPW is the short name for "Electron-phonon Wannier". EPW is an open-source F90/MPI code which calculates properties related to the electron-phonon interaction using Density-Functional Perturbation Theory and Maximally Localized Wannier Functions.

• PSLIBRARY -- a library for generating ultra-soft pseudo-potentials.

https://dalcorso.github.io/pslibrary/pslibrary_help.html

• Quantum Espresso vs VASP discussion:
  • https://www.nsc.liu.se/~pla/blog/2013/02/04/qevasp-part1/
  • https://www.nsc.liu.se/~pla/blog/2013/02/19/qevasp-part2/
  • https://www.nsc.liu.se/~pla/blog/2013/12/18/qevasp-part3/

QE on ARC

To see available versions of QE on ARC, use the module command:

$ module avail espresso
-------------------------- /global/software/Modules/4.6.0/modulefiles -----------------------------
espresso/6.3-gnu  espresso/7.2  

At the moment of writing there are two modules that provide the same version of ORCA, v5.0.3. The modules are based on the binary distributions provided by the developers, for shared and static builds of of the executable files.

• espresso/7.2 was released on 31 March 2023.

LibXC v6.2.2

OpenBLAS v0.3.23

No GPU support.

No HDF5 support.

• espresso/6.3-gnu is an older version of QE and is provided for compatibility purpose.

Links

ARC Software