Following is a complete list of all potfit parameters, together with a short description of their meaning, and indications when they are needed. Floating point numbers should be given in decimal notation. Vectors are given as a list of components, separated by spaces or tabs (all on one line). An asterisk marks required parameters.

The first column contains the name of the parameter, the second the type of the parameter and the third one the initial value (if there is one). The second line is a short explanation for the parameter

ntypes* - integer - (none)
   number of atom types (types vary in [0,..,ntypes-1])

config* - string - (none)
   file with atom configuration in force format, see Configurations

startpot* - string - (none)
   file name for starting potential, see Potential_files

tempfile* - string - (none)
   file name for temporary (intermediate) potential, see Tempfile

endpot - string - $startpot_end
   file name for final potential, see Potential_files

imdpot - string - (none)
   file name prefix for imd potentials, see IMD

plotfile - string - (none)
   file name for plotting potential, see Plotfile

flagfile - string - (none)
   file whose presence terminates fit, see Flagfile

write_pair - boolean - 0
   write radial pair distribution, see Pair_distribution

write_lammps - boolean - 0
   write potential in LAMMPS format, see Lammps

opt - boolean - 0
   whether or not to perform an optimization

eng_weight* - float - (none)
   weight of energy in minimization, see Algorithms

stress_weight (* if compiled with stress) - float - (none)
   weight of stress in minimiziation, see Algorithms

anneal_temp - float - 1.
   starting temperature for simulated annealing, set to 0 to skip simulated annealing, see Simulated Annealing

evo_threshold - float - 1.
   stop the evolutionary algorithm if the difference in the population is smaller than this, set to zero to skip evo, see Differential Evolution

d_eps - float - 0.0
   error margin for powell minimization - if the improvement is smaller, the optimization is stopped, see Method of Least Squares

seed - integer - 4
   seed for random number generator

apot_punish - float - 0.
   scaling factor for apot punishments, this does not affect out-of-bounds punishment, see potentials/Punishments

plotpointfile* - string - (none)
   file name for plotting the sampling points, see Plotpointfile

distfile - string - (none)
   file name for distribution file (* with compile option 'dist'), see Distfile

maxchfile - string - (none)
   file with maximal permissible changes for each parameter, see Maxchfile

plotmin - float - 0.0
   starting point for plotting potentials, see Plotfile

enable_cp - boolean - 0
   whether or not to include chemical potentials, see Potentials

imdpotsteps - integer - 1000
   number of points in each function in imd and lammps potential files, see IMD / Lammps

output_prefix - string - (none)
   prefix for various output files, see Output

extend - float - 2.
   how many steps should the imd potentials be extrapolated, see IMD

dp_cut - float - 10
   cutoff-radius for electrostatic interactions, doesn't depend on other pair-function-radii.

dp_tol - float - 1.e-7
   dipole iteration precision.

dp_mix - float - 0.2
   mixing parameter for dipole convergence during iteration.