parameters
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parameters [2013/03/01 08:01] – daniel | parameters [2019/02/23 09:57] – 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 | + | |
- | >number of atom types (types vary in [[0, | + | |<100% 33% 33% 33%>| |
+ | ^ **ntypes*** | integer | ||
+ | | number of atom types (types vary in [0, | ||
==== file names ==== | ==== file names ==== | ||
- | ;config* | + | |
- | >file with atom configuration | + | |<100% 33% 33% 33%>| |
- | ;startpot* | + | ^ **config*** | string |
- | >file name for starting potential, see [[Potential_files]] | + | | file with atomic configurations |
- | ;tempfile* | + | |
- | >file name for temporary (intermediate) | + | |<100% 33% 33% 33%>| |
- | ;endpot | + | ^ **startpot*** | string |
- | >file name for final potential, see [[Potential_files]] | + | | file name containing the starting potential, see [[potfiles: |
- | ;imdpot - string | + | |
- | >file name prefix for imd potentials, see [[IMD]] | + | |<100% 33% 33% 33%>| |
- | ;plotfile | + | ^ **tempfile*** | string |
- | >file name for plotting potential, see [[Plotfile]] | + | | file name for temporary (intermediate) |
- | ;flagfile | + | |
- | >file whose presence terminates fit, see [[Flagfile]] | + | |<100% 33% 33% 33%>| |
+ | ^ **endpot** | string | ||
+ | | file name for final potential, see [[potfiles: | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **imdpot** | string | ||
+ | | file name prefix for imd potentials, see [[IMD]] | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **plotfile** | string | ||
+ | | file name for plotting potential, see [[output: | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **flagfile** | string | ||
+ | | file, whose presence terminates | ||
==== general options | ==== general options | ||
- | ;write_pair | + | |
- | >write radial pair distribution, | + | |<100% 33% 33% 33%>| |
- | ;write_lammps | + | ^ **write_pair** | boolean |
- | >write potential in LAMMPS format, see [[Lammps]] | + | | write radial pair distribution, |
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **write_lammps** | boolean | ||
+ | | 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 | + | |
- | >whether or not to perform an optimization | + | |<100% 33% 33% 33%>| |
- | ;eng_weight* | + | ^ **opt** | boolean |
- | >weight of energy in minimization, | + | | whether or not to perform an optimization |
- | ;stress_weight (* if compiled with <tt>stress</tt>) - float - (none) | + | |
- | >weight of [[Stress|stress]] in minimiziation, | + | |<100% 33% 33% 33%>| |
- | ;anneal_temp | + | ^ **eng_weight*** | float | (none) |
- | >starting temperature for simulated annealing, set to 0 to skip simulated annealing, see [[Simulated|Annealing]] | + | | weight of energy in minimization, |
- | ;evo_threshold | + | |
- | >stop the evolutionary algorithm if the difference in the population is smaller than this, set to zero to skip evo, see [[Differential|Evolution]] | + | |<100% 33% 33% 33%>| |
- | ;d_eps - float - 0.0 | + | ^ **stress_weight** | float | (none) | |
- | >error margin for powell minimization - if the improvement is smaller, the optimization is stopped, see [[Method|of Least Squares]] | + | | (* if compiled with '' |
- | ;seed - integer | + | |
- | >seed for random number generator | + | |<100% 33% 33% 33%>| |
- | ;apot_punish | + | ^ **anneal_temp** | float | 1.0 | |
- | >scaling factor for apot punishments, | + | | starting temperature for simulated annealing, set to 0 to skip simulated annealing, see [[algorithms: |
+ | |||
+ | |<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: | ||
+ | |||
+ | |<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: | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **seed** | integer | ||
+ | |seed for random number generator||| | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **apot_punish** | float | 0.0 | | ||
+ | |scaling factor for apot punishments, | ||
==== options only for tabulated potentials | ==== options only for tabulated potentials | ||
- | ;plotpointfile* | + | |
- | >file name for plotting the sampling points, see [[Plotpointfile]] | + | |<100% 33% 33% 33%>| |
- | ;distfile | + | ^ **plotpointfile*** | string |
- | >file name for distribution file (* with compile option ' | + | | file name for plotting the sampling points, see [[output: |
- | ;maxchfile | + | |
- | >file with maximal permissible changes for each parameter, see [[Maxchfile]] | + | |<100% 33% 33% 33%>| |
+ | ^ **distfile** | string | ||
+ | | file name for distribution file (* with compile option ' | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **maxchfile** | string | ||
+ | | file with maximal permissible changes for each parameter, see [[Maxchfile]] | ||
==== options only for analytic potentials | ==== options only for analytic potentials | ||
- | ;plotmin | + | |
- | >starting point for plotting potentials, see [[Plotfile]] | + | |<100% 33% 33% 33%>| |
- | ;enable_cp | + | ^ **plotmin** | float | 0.0 | |
- | >whether or not to include chemical potentials, see [[Pair|Potentials]] | + | | starting point for plotting potentials, see [[output: |
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **enable_cp** | boolean | ||
+ | | whether or not to include chemical potentials, see [[interactions: | ||
==== options for output | ==== options for output | ||
- | ; | ||
- | >number of points in each function in imd and lammps potential files, see [[IMD]] / [[Lammps]] | ||
- | ; | ||
- | >prefix for various output files, see [[: | ||
- | ;extend - float - 2. | ||
- | >how many steps should the imd potentials be extrapolated, | ||
- | ==== parameter for option | + | |<100% 33% 33% 33%>| |
- | ;dp_cut | + | ^ **imdpotsteps** | integer | 1000 | |
- | >cutoff-radius for electrostatic interactions, | + | | number of points in each function in imd and lammps potential files, see [[IMD]] / [[output: |
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **output_prefix** | string | (none) | | ||
+ | | prefix for various output files, see [[output: | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **extend** | float | 2.0 | | ||
+ | | how many steps should the imd potentials be extrapolated, | ||
+ | |||
+ | ==== parameter for option coulomb | ||
+ | |||
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **dp_cut** | float | 10 | | ||
+ | | cutoff-radius for electrostatic interactions, | ||
+ | |||
+ | ==== 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: | ||
+ | |||
+ | |<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: | ||
- | ==== parameters for option [[Dipole|dipole]] | + | |<100% 33% 33% 33%>| |
- | ;dp_tol - float - 1.e-7 | + | ^ **kim_model_output_directory** | string | (none) | |
- | >dipole iteration precision. | + | | Output directory |
- | ;dp_mix - float - 0.2 | + | |
- | >mixing parameter | + | |
+ | |<100% 33% 33% 33%>| | ||
+ | ^ **kim_model_output_name** | string | (none) | | ||
+ | | Name for the optimized KIM model ||| |
parameters.txt · Last modified: 2019/08/11 12:11 by daniel