parameters
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parameters [2013/08/21 11:21] – update for tabular view daniel | parameters [2019/08/11 12:11] (current) – daniel | ||
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^ **config*** | string | (none) | | ^ **config*** | string | (none) | | ||
- | | file with atomic configurations in force format, see [[Configurations]] ||| | + | | file with atomic configurations in force format, see [[config: |
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^ **startpot*** | string | (none) | | ^ **startpot*** | string | (none) | | ||
- | | file name containing the starting potential, see [[Potential_files|Potential files]] ||| | + | | file name containing the starting potential, see [[potfiles: |
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^ **tempfile*** | string | (none) | | ^ **tempfile*** | string | (none) | | ||
- | | file name for temporary (intermediate) potentials, see [[Tempfile]] ||| | + | | file name for temporary (intermediate) potentials, see [[output: |
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^ **endpot** | string | $startpot_end | | ^ **endpot** | string | $startpot_end | | ||
- | | file name for final potential, see [[Potential_files|Potential files]] ||| | + | | file name for final potential, see [[potfiles: |
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^ **plotfile** | string | (none) | | ^ **plotfile** | string | (none) | | ||
- | | file name for plotting potential, see [[Plotfile]] ||| | + | | file name for plotting potential, see [[output: |
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^ **write_pair** | boolean | 0 | | ^ **write_pair** | boolean | 0 | | ||
- | | write radial pair distribution, | + | | write radial pair distribution, |
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^ **write_lammps** | boolean | 0 | | ^ **write_lammps** | boolean | 0 | | ||
- | | write potential in LAMMPS format, see [[Lammps]] ||| | + | | 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 | ||
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^ **eng_weight*** | float | (none) | | ^ **eng_weight*** | float | (none) | | ||
- | | weight of energy in minimization, | + | | weight of energy in minimization, |
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^ **stress_weight** | ^ **stress_weight** | ||
- | | (* if compiled with '' | + | | (* if compiled with '' |
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- | ^ **anneal_temp** | float | 1. | | + | ^ **anneal_temp** | float | 1.0 | |
- | | starting temperature for simulated annealing, set to 0 to skip simulated annealing, see [[Simulated Annealing]] ||| | + | | starting temperature for simulated annealing, set to 0 to skip simulated annealing, see [[algorithms: |
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- | ^ **evo_threshold** | float | 1. | | + | ^ **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 [[Differential Evolution]] ||| | + | | stop the evolutionary algorithm if the difference in the population is smaller than this, set to zero to skip evo, see [[algorithms: |
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^ **d_eps** | float | 0.0 | | ^ **d_eps** | float | 0.0 | | ||
- | |error margin for powell minimization - if the improvement is smaller, the optimization is stopped, see [[Method of Least Squares]] ||| | + | |error margin for powell minimization - if the improvement is smaller, the optimization is stopped, see [[algorithms: |
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- | ^ **apot_punish** | float | 0. | | + | ^ **apot_punish** | float | 0.0 | |
|scaling factor for apot punishments, | |scaling factor for apot punishments, | ||
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^ **plotpointfile*** | string | (none) | | ^ **plotpointfile*** | string | (none) | | ||
- | | file name for plotting the sampling points, see [[Plotpointfile]] ||| | + | | file name for plotting the sampling points, see [[output: |
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^ **distfile** | string | (none) | | ^ **distfile** | string | (none) | | ||
- | | file name for distribution file (* with compile option ' | + | | file name for distribution file (* with compile option ' |
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^ **plotmin** | float | 0.0 | | ^ **plotmin** | float | 0.0 | | ||
- | | starting point for plotting potentials, see [[Plotfile]] ||| | + | | starting point for plotting potentials, see [[output: |
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^ **enable_cp** | boolean | 0 | | ^ **enable_cp** | boolean | 0 | | ||
- | | whether or not to include chemical potentials, see [[Pair Potentials]] ||| | + | | whether or not to include chemical potentials, see [[interactions: |
==== options for output | ==== options for output | ||
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- | ^ **imdpotsteps** | integer | 1000 | | + | ^ **imdpotsteps** | integer | 500 | |
- | | number of points in each function in imd and lammps | + | | number of sampling |
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^ **output_prefix** | string | (none) | | ^ **output_prefix** | string | (none) | | ||
- | | prefix for various output files, see [[Output]] ||| | + | | prefix for various output files, see [[output: |
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- | ^ **extend** | float | 2. | | + | ^ **extend** | float | 2.0 | |
| how many steps should the imd potentials be extrapolated, | | 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 | ||
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| mixing parameter for dipole convergence during iteration. ||| | | 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: | ||
+ | |||
+ | |<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 ||| |
parameters.1377076893.txt.gz · Last modified: 2013/08/21 11:21 by daniel