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<H2><A ID="SECTION00042000000000000000">
3.2 Data files</A>
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<P>
The output data files are written in the directory <TT>outdir/prefix.save</TT>,
as specified in variable <TT>prefix</TT> (a string that is prepended
to all file names, whose default value is <TT>prefix='pwscf'</TT>).
<TT>outdir</TT> is specified via environment variable
<TT>ESPRESSO_TMPDIR</TT>. The usage of variable <TT>outdir</TT> is
still possible but <EM>deprecated</EM>. The <TT>FoX</TT> library is used
to write a ``head'' data file in a XML format. This file has a ``schema''
that can be found on <TT>http://www.quantum-espresso.org/ns/qes/qes-1.0</TT>.
<P>
In case of multi-step calculations such as: <TT><I>'</I>md<I>'</I>, <I>'</I>relax<I>'</I>,
<I>'</I>vc-md <I>'</I>, <I>'</I>vc-relax<I>'</I></TT> the XML files contains also elements reporting the intermediate
configurations. By default includes a maximum of 250 intermediate elements uniformly distributed along the trajectory
and including first and last step. If one want to change the maximum number of intermediate steps described in the
XML file it is sufficient to set the <TT>MAX_XML_STEPS</TT> variable to the desired value.
<P>
For more information about the XML file contents see the Developer Manual. The data directory contains
binary files that are not guaranteed to be readable on different machines.
If you need file portability, compile the code with HDF5 (see the general
User Guide).
<P>
The execution stops if you create an ``EXIT'' file <TT>prefix.EXIT</TT> either
in the working directory (i.e. where the program is executed), or in
the <TT>outdir</TT> directory. Note that with some versions of MPI,
the working directory is the directory where the executable is!
The advantage of this procedure is that all files are properly closed,
whereas just killing the process may leave data and output files in
an unusable state. If you start the execution with the EXIT file already
in place, the code will stop after initialization. Alternatively:
set <TT>nstep</TT> to 0 in input. This is useful to have
a quick check of the correctness of the input.
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