parameters
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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.
| parameter name | parameter type | default value |
|---|---|---|
| short explanation | ||
main parameters
| ntypes* | integer | (none) |
|---|---|---|
| number of atom types (types vary in [0,..,ntypes-1]) | ||
file names
| config* | string | (none) |
|---|---|---|
| file with atomic configurations in force format, see Configurations | ||
| startpot* | string | (none) |
|---|---|---|
| file name containing the starting potential, see Potential files | ||
| tempfile* | string | (none) |
|---|---|---|
| file name for temporary (intermediate) potentials, 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 the current fit, see Flagfile | ||
general options
| write_pair | boolean | 0 |
|---|---|---|
| write radial pair distribution, see Pair distribution | ||
| write_lammps | boolean | 0 |
|---|---|---|
| write potential in LAMMPS format, see Lammps | ||
| cell_scale | float | 1.0 |
|---|---|---|
| rescale all cells, see cell_scale | ||
Minimization options
| opt | boolean | 0 |
|---|---|---|
| whether or not to perform an optimization | ||
| eng_weight* | float | (none) |
|---|---|---|
| weight of energy in minimization, see Algorithms | ||
| stress_weight | float | (none) |
|---|---|---|
(* if compiled with stress) 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 Analytic potentials/Punishments | ||
options only for tabulated potentials
| 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 | ||
options only for analytic potentials
| plotmin | float | 0.0 |
|---|---|---|
| starting point for plotting potentials, see Plotfile | ||
| enable_cp | boolean | 0 |
|---|---|---|
| whether or not to include chemical potentials, see pair_potentials | ||
options for output
| 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 | ||
parameter for option coulomb
| dp_cut | float | 10 |
|---|---|---|
| cutoff-radius for electrostatic interactions, doesn't depend on other pair-function-radii. | ||
parameters for option dipole
| dp_tol | float | 1.e-7 |
|---|---|---|
| dipole iteration precision. | ||
| dp_mix | float | 0.2 |
|---|---|---|
| mixing parameter for dipole convergence during iteration. | ||
parameters.1515231549.txt.gz ยท Last modified: 2018/01/06 10:39 by daniel