models:openkim
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models:openkim [2019/02/23 09:55] – created daniel | models:openkim [2019/03/06 18:59] (current) – daniel | ||
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- | Analytic potentials use the parameters $\alpha_i$ as arguments to analytic function templates. | + | //potfit// supports |
- | A well-known example | + | |
- | $$V(r)=4\varepsilon\left[\left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6}\right]$$ | + | == Building potfit with OpenKIM support == |
- | {{ :analytic.png?300 }} | + | The //potfit// build system should be able to pick up the location of the OpenKIM libraries on your system and use them automatically. Just use '' |
- | Using an analytic form for $V(r)$ allows to define the atomic interaction for all possible distances between atoms with very few parameters compared to tabulated potentials. The problem of local parameters (see [[tabulated|Tabulated potentials]]) is also not present, parameters are usually global parameters. In certain cases it is even possible to attribute some physical meaning to individual parameters. | + | < |
- | The analytic potential implementation | + | The interaction switch is disabled for OpenKIM. |
+ | |||
+ | == Additional parameters | ||
+ | |||
+ | Enabling support for OpenKIM also requires additional settings | ||
+ | is the model name in " | ||
+ | |||
+ | To provide some assistance in creating a potential file for an unknown OpenKIM model there is the | ||
+ | " | ||
+ | * dump_file | ||
+ | * dump | ||
+ | * use_default | ||
+ | |||
+ | Using " | ||
+ | |||
+ | Some OpenKIM models also support writing a new parameter file to a specified location, | ||
+ | |||
+ | Here is a short example of the additional OpenKIM parameters in the parameter file: | ||
+ | < | ||
+ | kim_model_name | ||
+ | kim_model_params | ||
+ | kim_model_output_directory | ||
+ | kim_model_output_name | ||
+ | </ |
models/openkim.1550912128.txt.gz · Last modified: 2019/02/23 09:55 by daniel