General documentation

The general documentation (HTML or pdf ) covers the installation and usage of the current stable release of Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization). We refer the reader to the package-specific documentation for all the information on features and capabilities of Quantum-ESPRESSO.

The full Quantum ESPRESSO distribution contains the following core packages for the calculation of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave basis set and pseudopotentials:

  • PWscf (PW) : Plane-Wave Self-Consistent Field,
  • CP (CPV): Car-Parrinello Molecular Dynamics.

It also includes the following more specialized packages:

  • PWneb (NEB) : energy barriers and reaction pathways through the Nudged Elastic Band method,
  • PHonon : phonons with Density-Functional Perturbation Theory,
  • PostProc (PP) : various utilities for data postprocessing,
  • PWcond : ballistic conductance,
  • GWL: GW calculations and solution of the Bethe-Salpeter Equation,
  • XSPECTRA : K-edge X-ray adsorption spectra,
  • TDDFPT : calculations of spectra using Time-Dependent Density-Functional Perturbation Theory.

The following auxiliary codes are included as well:

  • PWgui : a Graphical User Interface, producing input data files for PWscf,
  • atomic : a program for atomic calculations and generation of pseudopotentials.

Several additional packages that exploit data produced by Quantum ESPRESSO or patch some Quantum ESPRESSO routines can be installed using the Makefile of Quantum ESPRESSO:

  • GIPAW (Gauge-Independent Projector Augmented Waves): NMR chemical shifts and EPR g-tensor.
  • WANNIER90 : maximally localized Wannier functions.
  • WanT: quantum transport properties with Wannier functions.
  • YAMBO: electronic excitations within Many-Body Perturbation Theory: GW and Bethe-Salpeter equation.
  • PLUMED: calculation of free-energy surface through metadynamics.

Note: since v.6.0 the distribution is no longer split into “core” and “additional” packages, but into “source”, “test”, “example” packages.

(Last update: January 23, 2017)