parameters
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parameters [2013/03/04 07:49] – daniel | parameters [2019/08/11 12:11] (current) – daniel | ||
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Following is a complete list of all //potfit// parameters, together with a short description of their meaning, and indications when they are needed. | 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). | 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 | + | An asterisk (*****) marks required parameters. |
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ parameter | ||
+ | | short explanation | ||
==== main parameters | ==== main parameters | ||
- | **ntypes*** - integer | + | |
- | < | + | |<100% 33% 33% 33%>| |
+ | ^ **ntypes*** | ||
+ | | number of atom types (types vary in [0, | ||
==== file names ==== | ==== file names ==== | ||
- | **config*** - string - (none)\\ | ||
- | < | ||
- | **startpot*** - string | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **config*** | string |
+ | | file with atomic configurations in force format, see [[config: | ||
- | **tempfile*** - string | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **startpot*** | string |
+ | | file name containing the starting | ||
- | **endpot** - string | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **tempfile*** | string |
+ | | file name for temporary (intermediate) potentials, see [[output: | ||
- | **imdpot** - string | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **endpot** | string |
+ | | file name for final potential, see [[potfiles: | ||
- | **plotfile** - string | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **imdpot** | string |
+ | | file name prefix | ||
- | **flagfile** - string | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **plotfile** | string |
+ | | file name for plotting potential, see [[output: | ||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **flagfile** | string | (none) | | ||
+ | | file, whose presence terminates the current fit, see [[Flagfile]] ||| | ||
==== general options | ==== general options | ||
- | **write_pair** - boolean - 0\\ | ||
- | < | ||
- | **write_lammps** - boolean | + | |<100% 33% 33% 33%>| |
- | <html>& | + | ^ **write_pair** | boolean |
+ | | write radial pair distribution, | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **write_lammps** | boolean | 0 | | ||
+ | | write potential in LAMMPS format, see [[output: | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **cell_scale** | float | 1.0 | | ||
+ | | rescale all cells, see [[cell_scale]] ||| | ||
==== Minimization options | ==== Minimization options | ||
- | **opt** - boolean - 0\\ | ||
- | < | ||
- | **eng_weight*** - float - (none)\\ | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **opt** | boolean | 0 | |
+ | | whether or not to perform an optimization ||| | ||
- | **stress_weight** (* if compiled with '' | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **eng_weight*** | float | (none) |
+ | | weight of energy | ||
- | **anneal_temp** - float - 1.\\ | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **stress_weight** |
+ | | (* if compiled with '' | ||
- | **evo_threshold** - float - 1.\\ | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **anneal_temp** | float | 1.0 | |
+ | | starting temperature for simulated annealing, set to 0 to skip simulated annealing, see [[algorithms: | ||
- | **d_eps** - float - 0.0\\ | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **evo_threshold** | float | 1.0 | |
+ | | stop the evolutionary algorithm | ||
- | **seed** - integer - 4\\ | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **d_eps** | float | 0.0 | |
+ | |error margin | ||
- | **apot_punish** | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **seed** | integer | 4 | |
+ | |seed for random number generator||| | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **apot_punish** | ||
+ | |scaling factor for apot punishments, | ||
==== options only for tabulated potentials | ==== options only for tabulated potentials | ||
- | **plotpointfile*** - string - (none)\\ | ||
- | < | ||
- | **distfile** - string | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **plotpointfile*** | string |
+ | | file name for plotting the sampling points, see [[output: | ||
- | **maxchfile** - string | + | |<100% 33% 33% 33%>| |
- | <html>& | + | ^ **distfile** | string |
+ | | file name for distribution file (* with compile option ' | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **maxchfile** | string | (none) | | ||
+ | | file with maximal permissible changes for each parameter, see [[Maxchfile]] | ||
==== options only for analytic potentials | ==== options only for analytic potentials | ||
- | **plotmin** | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **plotmin** |
+ | | starting point for plotting potentials, see [[output: | ||
- | **enable_cp** | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **enable_cp** |
+ | | whether or not to include chemical potentials, see [[interactions: | ||
==== options for output | ==== options for output | ||
- | **imdpotsteps** | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **imdpotsteps** |
+ | | number of sampling | ||
- | **output_prefix** | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **output_prefix** |
+ | | prefix for various output files, see [[output:main|Output]] | ||
- | **extend** | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **extend** |
+ | | how many steps should the imd potentials be extrapolated, | ||
+ | |||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **lammpspotsteps** | integer | 500 | | ||
+ | | number of sampling points in each funcation in LAMMPS potential files, see [[output: | ||
==== parameter for option coulomb | ==== parameter for option coulomb | ||
- | **dp_cut** | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **dp_cut** |
+ | | cutoff-radius for electrostatic interactions, | ||
==== parameters for option dipole | ==== parameters for option dipole | ||
- | **dp_tol** | + | |<100% 33% 33% 33%>| |
- | <html>& | + | ^ **dp_tol** |
+ | | dipole iteration precision. ||| | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **dp_mix** | float | 0.2 | | ||
+ | | mixing parameter for dipole | ||
+ | |||
+ | ==== parameters for OpenKIM potentials | ||
+ | |||
+ | The options for OpenKIM potentials are described in more detail on the [[models: | ||
+ | |||
+ | |<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: | ||
- | **dp_mix** - float - 0.2\\ | + | |<100% 33% 33% 33%>| |
- | < | + | ^ **kim_model_output_directory** | string | (none) | |
+ | | Output directory | ||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **kim_model_output_name** | string | (none) | | ||
+ | | Name for the optimized KIM model ||| |
parameters.1362379753.txt.gz · Last modified: 2013/03/04 07:49 by daniel