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 more information.

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,
  • XSPECTRA : K-edge X-ray adsorption spectra,
  • GIPAW (Gauge-Independent Projector Augmented Waves): NMR chemical shifts and EPR g-tensor.
  • 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.
  • QHA : utilities for the calculation of projected density of states (PDOS) and of the free energy in the Quasi-Harmonic Approximation (to be used in conjunction with PHonon).
  • PlotPhon : phonon dispersion plotting utility (to be used in conjunction with PHonon).

Several additional packages that exploit data produced by Quantum ESPRESSO or patch some Quantum ESPRESSO routines can be installed as plug-ins:

  • 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.

A copy of required external libraries is included:

  • iotk : an Input-Output ToolKit,
  • BLAS and LAPACK.

Important Notice: since v.5.0 only core packages, libraries and some more specialized packages are included in the base distribution. All other packages and plug-ins are automatically downloaded and installed on demand after the installation of the base distribution.

(Last update: September 24, 2015)