potfiles:format0
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potfiles:format0 [2018/09/23 18:23] – daniel | potfiles:format0 [2021/03/29 21:08] (current) – daniel | ||
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~~NOTOC~~ | ~~NOTOC~~ | ||
====== | ====== | ||
+ | |||
----- | ----- | ||
+ | |||
+ | ===== Format specification ===== | ||
The potential format '' | The potential format '' | ||
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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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# Lennard-Jones with smooth cutoff option enabled | # Lennard-Jones with smooth cutoff option enabled | ||
- | type morse_sc | + | type lj_sc |
epsilon 1 0 2 | epsilon 1 0 2 | ||
sigma 1 0 2 | sigma 1 0 2 | ||
h 1 0 2 | h 1 0 2 | ||
</ | </ | ||
+ | |||
+ | 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: |
- | + | ||
- | ----- | + | |
- | + | ||
- | === Example === | + | |
- | + | ||
- | <code potfit format_0_example.txt> | + | |
- | #F 0 1 | + | |
- | #C Al | + | |
- | ## Al-Al | + | |
- | #E | + | |
- | + | ||
- | type lj_sc | + | |
- | cutoff 7.000000 | + | |
- | # rmin 2.159655 | + | |
- | epsilon 2100.0633799282 0.500000 10000.000000 | + | |
- | sigma 10.3066290006 1.000000 20.000000 | + | |
- | h 1 0.5 2 | + | |
- | </ | + | |
- | + | ||
- | A sample format 0 potential file for a binary EAM potential is available {{: | + | |
+ | Giving three times the same value will remove this parameter from the optimization table and use exactly that value when calculating forces/ | ||
- | ~~NOTOC~~ | ||
- | ====== Analytic potentials ====== | ||
---- | ---- | ||
- | Analytic potentials can be enabled in //potfit// by compiling it with the '' | + | ===== Additional features ===== |
- | There are some additional options for analytic potentials like the chemical potentials or the smooth cutoff. | + | |
==== Global parameters | ==== Global parameters | ||
//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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If you omit it, it will be kept fixed at a value of 1. | If you omit it, it will be kept fixed at a value of 1. | ||
- | ==== Implemented Potential Functions | + | ---- |
- | The currently implemented analytic potential functions can be found [[: | + | ===== Examples ===== |
- | ==== Adding New Potential Functions | + | <code potfit format_0_example.txt> |
+ | #F 0 1 | ||
+ | #C Al | ||
+ | ## Al-Al | ||
+ | #E | ||
+ | |||
+ | type lj_sc | ||
+ | cutoff 7.000000 | ||
+ | # rmin 2.159655 | ||
+ | epsilon 2100.0633799282 0.500000 10000.000000 | ||
+ | sigma 10.3066290006 1.000000 20.000000 | ||
+ | h 1 0.5 2 | ||
+ | </ | ||
- | If you want to add other analytic potentials see [[:add_new_functions|this guide]]. | + | Many more examples are available in the [[examples:potentials|potential examples]] section. |
potfiles/format0.1537719783.txt.gz · Last modified: 2018/09/23 18:23 by daniel