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  

The versions:

• espresso/7.2 was released on 31 March 2023.

Built with GCC and gfortran 8.5.0

OpenMPI 4.1.1

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