parameters
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parameters [2019/01/27 10:19] – daniel | parameters [2019/08/11 12:11] (current) – daniel | ||
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- | ^ **imdpotsteps** | integer | 1000 | | + | ^ **imdpotsteps** | integer | 500 | |
- | | number of points in each function in imd and lammps | + | | number of sampling |
|<100% 33% 33% 33%>| | |<100% 33% 33% 33%>| | ||
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^ **extend** | float | 2.0 | | ^ **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.1548580771.txt.gz · Last modified: 2019/01/27 10:19 by daniel