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<H1><A NAME="SECTION00020000000000000000">
1 Introduction</A>
</H1>

<P>
This guide gives a general overview of the contents and of the installation 
of Q<SMALL>UANTUM </SMALL>ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation,
and Optimization), version 5.0.2.

<P>
The Q<SMALL>UANTUM </SMALL>ESPRESSO distribution contains the core packages <TT>PWscf</TT> (Plane-Wave 
Self-Consistent Field) and <TT>CP</TT> (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:

<UL>
<LI><TT>PWneb</TT>:
        energy barriers and reaction pathways through the Nudged Elastic Band 
        (NEB) method.
</LI>
<LI><TT>PHonon</TT>:
        vibrational properties  with Density-Functional Perturbation Theory.
</LI>
<LI><TT>PostProc</TT>: 
        codes and utilities for data postprocessing.
</LI>
<LI><TT>PWcond</TT>: 
        ballistic conductance.
</LI>
<LI><TT>XSPECTRA</TT>:
        K-edge X-ray adsorption spectra.
</LI>
<LI><TT>TD-DFPT</TT>:
        spectra from Time-Dependent 
        Density-Functional Perturbation Theory.
</LI>
</UL>
The following auxiliary packages are included as well:

<UL>
<LI><TT>PWgui</TT>:
      a Graphical User Interface, producing input data files for 
      <TT>PWscf</TT> and some <TT>PostProc</TT> codes.
</LI>
<LI><TT>atomic</TT>:
      atomic calculations and pseudopotential generation.
</LI>
<LI><TT>QHA</TT>:
      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 <TT>PHonon</TT>).
</LI>
<LI><TT>PlotPhon</TT>:
      phonon dispersion plotting utility (to be
      used in conjunction with <TT>PHonon</TT>).
</LI>
</UL>
A copy of required external libraries is also included.
Finally, several additional packages that exploit data produced by Q<SMALL>UANTUM </SMALL>ESPRESSO 
or patch some Q<SMALL>UANTUM </SMALL>ESPRESSO routines can be installed as <EM>plug-ins</EM>:

<UL>
<LI><TT>Wannier90</TT>:
      maximally localized Wannier functions.
</LI>
<LI><TT>WanT</TT>:
      quantum transport properties with Wannier functions.
</LI>
<LI><TT>YAMBO</TT>:
      electronic excitations within Many-Body Perturbation Theory:
      GW and Bethe-Salpeter equation.
</LI>
<LI><TT>PLUMED</TT>:
      calculation of free-energy surface through metadynamics.
</LI>
<LI><TT>GIPAW</TT> (Gauge-Independent Projector Augmented Waves):
      NMR chemical shifts and EPR g-tensor.
</LI>
<LI><TT>GWL</TT>: electronic excitations within GW Approximation.
</LI>
</UL>
Documentation on single packages can be found in the <TT>Doc/</TT> or
<TT>doc/</TT> directory of each package. A detailed description of input
data is available for most packages in files <TT>INPUT_*.txt</TT> and 
<TT>INPUT_*.html</TT>.

<P>
The Q<SMALL>UANTUM </SMALL>ESPRESSO codes work on many different types of Unix machines,
including parallel machines using both OpenMP and MPI 
(Message Passing Interface) and GPU-accelerated machines.
Running Q<SMALL>UANTUM </SMALL>ESPRESSO on Mac OS X and MS-Windows is also possible: 
see section <A HREF="node9.html#Sec:Installation">2.2</A>.

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

<UL>
<LI>the <TT>Doc/</TT> directory of the Q<SMALL>UANTUM </SMALL>ESPRESSO distribution;
</LI>
<LI>the Q<SMALL>UANTUM </SMALL>ESPRESSO web site <TT>www.quantum-espresso.org</TT>;
</LI>
<LI>the archives of the  mailing list:
   See section <A HREF="node4.html#SubSec:Contacts">1.2</A>, ``Contacts'', for more info.
</LI>
</UL>
People who want to contribute to Q<SMALL>UANTUM </SMALL>ESPRESSO should read the 
Developer Manual: <TT>Doc/developer_man.pdf</TT>.

<P>
This guide does not explain the basic Unix concepts (shell, execution 
path, directories etc.) and utilities needed to run Q<SMALL>UANTUM </SMALL>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:
<EM>Electronic Structure: Basic Theory and Practical Methods</EM>,
Cambridge University Press (2004); or:
<EM>Density functional theory: a practical introduction</EM>, 
D. S. Sholl, J. A. Steckel (Wiley, 2009); or
<EM>Electronic Structure Calculations for Solids and Molecules:
Theory and Computational Methods</EM>, 
J. Kohanoff (Cambridge University Press, 2006). Then you should consult
the documentation of the package you want to use for more specific references.

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

<P>
<BR><HR>
<!--Table of Child-Links-->
<A NAME="CHILD_LINKS"><STRONG>Subsections</STRONG></A>

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<LI><A NAME="tex2html110"
  HREF="node3.html">1.1 People</A>
<LI><A NAME="tex2html111"
  HREF="node4.html">1.2 Contacts</A>
<LI><A NAME="tex2html112"
  HREF="node5.html">1.3 Guidelines for posting to the mailing list</A>
<LI><A NAME="tex2html113"
  HREF="node6.html">1.4 Terms of use</A>
</UL>
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