Quantum ESPRESSO

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General

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



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 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


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