General document

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:

It also includes the following more specialized packages:

The following auxiliary codes are included as well:

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

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

(Last update: April 11, 2018)

Input data description

Available Input file description for the following executables :

Postprocessings :

Other executables have a brief documentation in the header of the main *.f90 file. For other packages please refer to their respective user documentation.

Last updated: 9 April 2018

Package specific document

Package-specific documentation:

Additional, quite obsolete, documentation on specific topics:

More documentation can be found inside directory Doc/ or doc/ of each package.
Documentation for simple auxiliary codes can be found in the header of the fortran file containing the code.

See also package-specific webpages, when available, for additional information:

Last updated April 7, 2018