potfiles:format0
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potfiles:format0 [2018/09/24 17:38] – daniel | potfiles:format0 [2021/03/29 21:08] (current) – daniel | ||
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=== type === | === type === | ||
- | The '' | + | The '' |
the analytic function. To enable the smooth cutoff option '' | the analytic function. To enable the smooth cutoff option '' | ||
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</ | </ | ||
- | All list of all supported analytic potential functions is available [[: | + | All list of all supported analytic potential functions is available [[models: |
=== cutoff === | === cutoff === | ||
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with an identifier for that parameter followed by the starting value, the minimum and maximum value for | with an identifier for that parameter followed by the starting value, the minimum and maximum value for | ||
that parameter. The order of these parameters is fixed, for the implemented analytic functions the order | that parameter. The order of these parameters is fixed, for the implemented analytic functions the order | ||
- | can be found [[: | + | can be found [[models: |
+ | |||
+ | Giving three times the same value will remove this parameter from the optimization table and use exactly that value when calculating forces/ | ||
---- | ---- | ||
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//potfit// supports global parameters, which can occur in different potentials. With this feature it is possible for any potential to " | //potfit// supports global parameters, which can occur in different potentials. With this feature it is possible for any potential to " | ||
- | To use them, you need a section | + | To use them, you need a section |
The format for the parameters is the same as for normal parameters: '' | The format for the parameters is the same as for normal parameters: '' | ||
If you want to use a global parameter in a potential, use the name of the global parameter and add an exclamation mark. | If you want to use a global parameter in a potential, use the name of the global parameter and add an exclamation mark. | ||
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---- | ---- | ||
- | === Examples === | + | ===== Examples |
<code potfit format_0_example.txt> | <code potfit format_0_example.txt> | ||
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</ | </ | ||
- | A sample format 0 potential file for a binary EAM potential is available | + | Many more examples are available |
- | + | ||
- | + | ||
potfiles/format0.1537803499.txt.gz · Last modified: 2018/09/24 17:38 by daniel