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<H1><A ID="SECTION00020000000000000000">
1 Introduction</A>
</H1>
<P>
This guide covers the usage of the <TT>PHonon</TT> package, a
part of the Q<SMALL>UANTUM </SMALL>ESPRESSO distribution.
Further documentation, beyond what is provided
in this guide, can be found in the directory
<TT>PHonon/Doc/</TT>, containing a copy of this guide.
<P>
<EM>Important notice: due to the lack of time and of manpower, this
manual is only partially updated and may contain outdated information.</EM>
<P>
This guide assumes that you know the contents of
the general User's Guide for Q<SMALL>UANTUM </SMALL>ESPRESSO and of the User's
Guide for <TT>PWscf</TT>. It also assumes that you have
already installed Q<SMALL>UANTUM </SMALL>ESPRESSO (<TT>PHonon</TT> is not a stand-alone
package: it requires <TT>PWscf</TT> to be compiled and used).
If not, please locate the general User's Guide in directory
<TT>Doc/</TT> two levels above the one containing this guide,
and the User's Guide for <TT>PWscf</TT> in <TT>PW/Doc/</TT>;
or consult the web site:
<BR><TT>http://www.quantum-espresso.org</TT>.
It is also assumed that you know the physics behind Q<SMALL>UANTUM </SMALL>ESPRESSO,
the methods it implements, and in particular the physics
and the methods of <TT>PHonon</TT>.
<P>
<TT>PHonon</TT> has the following directory structure,
contained in a subdirectory <TT>PHonon/</TT>
of the main Q<SMALL>UANTUM </SMALL>ESPRESSO tree:
<P>
<TABLE CELLPADDING=3>
<TR><TD ALIGN="LEFT"><TT>Doc/</TT></TD>
<TD ALIGN="LEFT">: contains the user_guide and input data description</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>examples/</TT></TD>
<TD ALIGN="LEFT">: some running examples</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>PH/</TT></TD>
<TD ALIGN="LEFT">: source files for phonon calculations
and analysis</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>Gamma/</TT></TD>
<TD ALIGN="LEFT">: source files for Gamma-only phonon calculation</TD>
</TR>
</TABLE>
<BR><EM>Important Notice:</EM> since v.5.4, many modules and routines that were
common to all linear-response Q<SMALL>UANTUM </SMALL>ESPRESSO codes are moved into the new
<TT>LR_Modules</TT> subdirectory of the main tree. Since v.6.0, the
<TT>D3</TT> code for anharmonic force constant calculations has been
superseded by the <TT>D3Q</TT> coda, available on
<TT>http://www.qe-forge.org/gf/project/d3q/</TT>.
<P>
The codes available in the <TT>PHonon</TT> package can perform the following
types of calculations:
<UL>
<LI>phonon frequencies and eigenvectors at a generic wave vector,
using Density-Functional Perturbation Theory;
</LI>
<LI>effective charges and dielectric tensors;
</LI>
<LI>electron-phonon interaction coefficients for metals;
</LI>
<LI>interatomic force constants in real space;
</LI>
<LI>Infrared and Raman (nonresonant) cross section.
</LI>
</UL>
<P>
Phonons can be plotted using the <TT>PlotPhon</TT> package.
Calculations of the vibrational free energy in the Quasi-Harmonic
approximations can be performed using the <TT>QHA</TT> package.
<EM>Note:</EM> since v.5.4, these two packages are separately distributed
and no longer bundled with <TT>PHonon</TT>. Their latest version can be
found in the tarballs of <TT>PHonon</TT> v.5.3.
<P>
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