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NOTOC
potfit prints information on the minimization progress to the standard output. Additionally all input and output files used are also written to standard output. The output of the optimization will also be written to standard output unless the <tt>output_prefix</tt> parameter is set in the parameter file (which is strongly recommended).
Potfit Output Files
Final potential
potfit always writes the potential achieved in minimization to a file using the same format as for the input potential. The name of this file is specified by the endpot parameter.
Temporary Potential File
Every now and then, depending on the algorithm used, an intermediate potential is written to a tempfile.
IMD Potential File
Prefix of files to which the [http://imd.itap.physik.uni-stuttgart.de/ IMD] potentials are written, see IMD.
Plotting files
Two files can generated to be used with gnuplot: * The plotfile is always created * The plotpointfile can be created for tabulated potentials if <tt>plotpointfile</tt> is set in the parameter file.
Pair distribution file
If <tt>write_pair</tt> is set to <tt>1</tt> in the parameter file, the pair distribution file will be written after the optimization.
LAMMPS potential file
If <tt>write_lammps</tt> is set to <tt>1</tt> in the parameter file, potfit will write a potential file for [http://lammps.sandia.gov/ LAMMPS]. This feature does not work for all potentials, for details see Lammps.
Dist file
For tabulated potentials: When compiled with <tt>dist</tt> option, a distfile will be created.
Output files
If the
output_prefix
parameter is set in the configuration file, potfit will write several files, else all information will be printed to standard output.
In detail the files written are:
;output_prefix.force
:contains the calculated and reference forces
;output_prefix.energy
:contains the calculated and reference energies
;output_prefix.stress
:contains the calculated and reference stresses
;output_prefix.punish
:contains the different punishments (EAM only)
;output_prefix.rho_loc
:local electron density (EAM only)
All these files contain header lines, describing the following data.