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<H1><A NAME="SECTION00030000000000000000">
2 Compilation</A>
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<P>
<TT>PWscf</TT> is included in the core Q<SMALL>UANTUM </SMALL>ESPRESSO distribution.
Instruction on how to install it can be found in the
general documentation (User's Guide) for Q<SMALL>UANTUM </SMALL>ESPRESSO.
<P>
Typing <TT>make pw</TT> from the main Q<SMALL>UANTUM </SMALL>ESPRESSO directory or
<TT>make</TT> from the <TT>PW/</TT> subdirectory produces
the <TT>pw.x</TT> executable in <TT>PW/src</TT> and a link to the
<TT>bin/</TT> directory. In addition, several utility
programs, and related links in <TT>bin/</TT>, are produced
in <TT>PW/tools</TT>:
<P>
<UL>
<LI><TT>PW/tools/dist.x</TT> reads input data for <TT>PWscf</TT>,
calculates distances and angles between atoms in a cell,
taking into account periodicity
</LI>
<LI><TT>PW/tools/ev.x</TT> fits energy-vs-volume data to an equation of state
</LI>
<LI><TT>PW/tools/kpoints.x</TT> produces lists of k-points
</LI>
<LI><TT>PW/tools/pwi2xsf.sh</TT>, <TT>pwo2xsf.sh</TT> process respectively input and output
files (not data files!) for <TT>pw.x</TT>and produce an XSF-formatted file
suitable for plotting with XCrySDen:
<TT>http://www.xcrysden.org/</TT>, powerful crystalline and
molecular structure visualization program.
BEWARE: the <TT>pwi2xsf.sh</TT> shell script
requires the <TT>pwi2xsf.x</TT> executables to be located somewhere in your PATH.
</LI>
<LI><TT>PW/tools/band_plot.x</TT>: undocumented and possibly obsolete
</LI>
<LI><TT>PW/tools/bs.awk</TT>, <TT>PW/tools/mv.awk</TT> are scripts that process the output of <TT>pw.x</TT> (not
data files!). Usage:
<PRE>
awk -f bs.awk < my-pw-file > myfile.bs
awk -f mv.awk < my-pw-file > myfile.mv
</PRE>
The files so produced are suitable for use with <TT>xbs</TT>, a very simple
X-windows utility to display molecules, available at:
<BR> <TT>http://www.ccl.net/cca/software/X-WINDOW/xbsa/README.shtml</TT>
</LI>
<LI><TT>PW/tools/kvecs_FS.x</TT>, <TT>PW/tools/bands_FS.x</TT>: utilities for Fermi Surface plotting
using XCrySDen (contributed by the late Prof. Eyvaz)
</LI>
<LI><TT>PW/tools/cif2qe.sh</TT>: script converting from CIF
(Crystallographic Information File) to a format suitable for Q<SMALL>UANTUM </SMALL>ESPRESSO.
Courtesy of Carlo Nervi (Univ. Torino, Italy).
</LI>
</UL>
Documentation for the auxiliary codes can be found in the codes
themselves, e.g. in the header of files.
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<ADDRESS>
paolo giannozzi
2014-05-28
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