3.2 Data files

The output data files are written in the directory outdir/prefix.save, as specified by variables outdir and prefix (a string that is prepended to all file names, whose default value is: prefix='pwscf'). outdir can be specified as well in environment variable ESPRESSO_TMPDIR. The iotk toolkit is used to write the file in a XML format, whose definition can be found in the Developer Manual. In order to use the data directory on a different machine, you should convert the binary files to formatted, transfer them, convert them back to unformatted as in the following example:

  $bindir/iotk convert -t outdir/prefix.save/charge-density.dat myfile.txt
  [ transfer file to the other machine ]
  $bindir/iotk convert -b myfile.txt outdir/prefix.save/charge-density.dat

If you need wavefunctions as well, you must to set the pw.x option wf_collect to .true.. In such case, wavefunction files are found in directories outdir/prefix.save/K*, one per k-point. You should do the conversion for all of them.
IMPORTANT NOTICE: starting with v.6, a new I/O system will replace the current one.

The execution stops if you create a file prefix.EXIT either in the working directory (i.e. where the program is executed), or in the outdir 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.