~~NOTOC~~
====== Parameters ======
----
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.

|<100% 33% 33% 33%>|
^ parameter name | parameter type | default value |
| short explanation |||

====  main parameters  ====

|<100% 33% 33% 33%>|
^ **ntypes*** | integer | (none) |
| number of atom types (types vary in [0,..,ntypes-1]) |||

====  file names  ====

|<100% 33% 33% 33%>|
^ **config*** | string | (none) |
| file with atomic configurations in force format, see [[config:main|Configurations]] |||

|<100% 33% 33% 33%>|
^ **startpot*** | string | (none) |
| file name containing the starting potential, see [[potfiles:main|Potential files]] |||

|<100% 33% 33% 33%>|
^ **tempfile*** | string | (none) |
| file name for temporary (intermediate) potentials, see [[output:tempfile]] |||

|<100% 33% 33% 33%>|
^ **endpot** | string | $startpot_end |
| file name for final potential, see [[potfiles:main|Potential files]] |||

|<100% 33% 33% 33%>|
^ **imdpot** | string | (none) |
| file name prefix for imd potentials, see [[IMD]] |||

|<100% 33% 33% 33%>|
^ **plotfile** | string | (none) |
| file name for plotting potential, see [[output:plotfile]] |||

|<100% 33% 33% 33%>|
^ **flagfile** | string | (none) |
| file, whose presence terminates the current fit, see [[Flagfile]] |||

====  general options  ====

|<100% 33% 33% 33%>|
^ **write_pair** | boolean | 0 |
| write radial pair distribution, see [[output:pair_distribution|Pair distribution]] |||

|<100% 33% 33% 33%>|
^ **write_lammps** | boolean | 0 |
| write potential in LAMMPS format, see [[output:lammps|LAMMPS]] |||

|<100% 33% 33% 33%>|
^ **cell_scale** | float | 1.0 |
| rescale all cells, see [[cell_scale]] |||

====  Minimization options  ====

|<100% 33% 33% 33%>|
^ **opt** | boolean | 0 |
| whether or not to perform an optimization |||

|<100% 33% 33% 33%>|
^ **eng_weight*** | float | (none) |
| weight of energy in minimization, see [[algorithms:main|Algorithms]] |||

|<100% 33% 33% 33%>|
^ **stress_weight**  | float | (none) |
| (* if compiled with ''stress'') weight of [[Stress|stress]] in minimiziation, see [[algorithms:main|Algorithms]] |||

|<100% 33% 33% 33%>|
^ **anneal_temp** | float | 1.0 |
| starting temperature for simulated annealing, set to 0 to skip simulated annealing, see [[algorithms:simann|Simulated Annealing]] |||

|<100% 33% 33% 33%>|
^ **evo_threshold** | float | 1.0 |
| stop the evolutionary algorithm if the difference in the population is smaller than this, set to zero to skip evo, see [[algorithms:diffevo|Differential Evolution]] |||

|<100% 33% 33% 33%>|
^ **d_eps** | float | 0.0 |
|error margin for powell minimization - if the improvement is smaller, the optimization is stopped, see [[algorithms:lsq]] |||

|<100% 33% 33% 33%>|
^ **seed** | integer | 4 |
|seed for random number generator|||

|<100% 33% 33% 33%>|
^ **apot_punish** | float | 0.0 |
|scaling factor for apot punishments, this does not affect out-of-bounds punishment, see [[Analytic potentials/Punishments]]|||

====  options only for tabulated potentials  ====

|<100% 33% 33% 33%>|
^ **plotpointfile*** | string | (none) |
| file name for plotting the sampling points, see [[output:plotpointfile]] |||

|<100% 33% 33% 33%>|
^ **distfile** | string | (none) |
| file name for distribution file (* with compile option 'dist'), see [[output:bindistfile]] |||

|<100% 33% 33% 33%>|
^ **maxchfile** | string | (none) |
| file with maximal permissible changes for each parameter, see [[Maxchfile]] |||

====  options only for analytic potentials  ====

|<100% 33% 33% 33%>|
^ **plotmin** | float | 0.0 |
| starting point for plotting potentials, see [[output:plotfile]] |||

|<100% 33% 33% 33%>|
^ **enable_cp** | boolean | 0 |
| whether or not to include chemical potentials, see [[interactions:pair_potentials]] |||

====  options for output  ====

|<100% 33% 33% 33%>|
^ **imdpotsteps** | integer | 500 |
| number of sampling points in each function in imd potential files, see [[IMD]] |||

|<100% 33% 33% 33%>|
^ **output_prefix** | string | (none) |
| prefix for various output files, see [[output:main|Output]] |||

|<100% 33% 33% 33%>|
^ **extend** | float | 2.0 |
| how many steps should the imd potentials be extrapolated, see [[IMD]] |||


|<100% 33% 33% 33%>|
^ **lammpspotsteps** | integer | 500 |
| number of sampling points in each funcation in LAMMPS potential files, see [[output:lammps|LAMMPS]] |||

====  parameter for option coulomb  ====

|<100% 33% 33% 33%>|
^ **dp_cut** | float | 10 |
| cutoff-radius for electrostatic interactions, doesn't depend on other pair-function-radii. |||

====  parameters for option dipole  ====

|<100% 33% 33% 33%>|
^ **dp_tol** | float | 1.e-7 |
| dipole iteration precision. |||

|<100% 33% 33% 33%>|
^ **dp_mix** | float | 0.2 |
| mixing parameter for dipole convergence during iteration. |||

====  parameters for OpenKIM potentials  ====

The options for OpenKIM potentials are described in more detail on the [[models:openkim|OpenKIM]] page.

|<100% 33% 33% 33%>|
^ **kim_model_name** | string | (none) |
| KIM model indentifier |||

|<100% 33% 33% 33%>|
^ **kim_model_params** | string | (none) |
| Special parameter option, see [[models:openkim|OpenKIM]] page for details |||

|<100% 33% 33% 33%>|
^ **kim_model_output_directory** | string | (none) |
| Output directory for the optimized KIM model |||

|<100% 33% 33% 33%>|
^ **kim_model_output_name** | string | (none) |
| Name for the optimized KIM model |||