Introduction

This guide covers the installation and usage of Quantum-ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), version 3.0.

The Quantum-ESPRESSO package contains the following codes for the calculation of electronic-structure properties within Density-Functional Theory, using a Plane-Wave basis set and pseudopotentials:

• PWscf (Plane-Wave Self-Consistent Field).
• CP (Car-Parrinello).

and the following auxiliary codes:

• PWgui (Graphical User Interface for PWscf): a graphical interface for producing input data files for PWscf.
• atomic: a program for atomic calculations and generation of pseudopotentials.
• iotk: an Input-Output ToolKit.

The Quantum-ESPRESSO codes work on many different types of Unix machines, including parallel machines using Message Passing Interface (MPI). Running Quantum-ESPRESSO on Mac OS X and MS-Windows is also possible: see section , ``Installation''.

Further documentation, beyond what is provided in this guide, can be found in:

• the Doc/ directory of the Quantum-ESPRESSO distribution

  In particular the INPUT_* files contain the detailed listing of available input variables and cards.

• the various README files found in the distribution
• the Pw_forum mailing list (pw_forum@pwscf.org)

  You can subscribe to this list and browse and search its archives from the PWscf web site (http://www.pwscf.org/). Only subscribed users can post. Please search the archives before posting: your question may have already been answered.

• the ``Scientific Software'' page of the Democritos web site
  (http://www.democritos.it/scientific.php)

This guide does not explain solid state physics and its computational methods. If you want to learn that, read a good textbook.