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1 Introduction

This guide gives a general overview of the contents and of the installation of QUANTUM ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), version 6.4.1.

Important notice: due to the lack of time and of manpower, this manual does not cover many important aspects and may contain outdated information.

The QUANTUM ESPRESSO distribution contains the core packages PWscf (Plane-Wave Self-Consistent Field) and CP (Car-Parrinello) for the calculation of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set and pseudopotentials. It also includes other packages for more specialized calculations:

The following auxiliary packages are included as well: A copy of required external libraries is also included. Finally, several additional packages that exploit data produced by QUANTUM ESPRESSO or patch some QUANTUM ESPRESSO routines can be automatically installed using make: For QUANTUM ESPRESSO with the self-consistent continuum solvation (SCCS) model, aka ``Environ'', see http://www.quantum-environment.org/.

Documentation on single packages can be found in the Doc/ directory of each package. A detailed description of input data is available for most packages in files INPUT_*.txt and INPUT_*.html.

The QUANTUM ESPRESSO codes work on many different types of Unix machines, including parallel machines using both OpenMP and MPI (Message Passing Interface). QUANTUM ESPRESSO also runs on Mac OS X and MS-Windows machines (see section 2.2). A GPU-enabled version is available on https://github.com/fspiga/qe-gpu.

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

People who want to contribute to QUANTUM ESPRESSO should read the Developer Manual: Doc/developer_man.pdf.

This guide does not explain the basic Unix concepts (shell, execution path, directories etc.) and utilities needed to run QUANTUM ESPRESSO; it does not explain either solid state physics and its computational methods. If you want to learn the latter, you should first read a good textbook, such as e.g. the book by Richard Martin: Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press (2004); or: Density functional theory: a practical introduction, D. S. Sholl, J. A. Steckel (Wiley, 2009); or Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods, J. Kohanoff (Cambridge University Press, 2006). Then you should consult the documentation of the package you want to use for more specific references.

All trademarks mentioned in this guide belong to their respective owners.



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Paolo Giannozzi 2019-04-18