potfiles:format5
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potfiles:format5 [2018/09/24 17:40] – daniel | potfiles:format5 [2019/02/27 17:11] (current) – daniel | ||
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- | ====== Potential File Format 5 ====== | + | ~~NOTOC~~ |
- | ---- | + | ====== |
- | #TODO | + | ----- |
- | ~~NOTOC~~ | + | ===== Introduction |
- | ====== | + | |
- | ---- | + | |
- | <wrap round info 465px center> | + | Since [[https://openkim.org/|OpenKIM]] itself is not a common interaction but a library for all kinds of interatomic models the way potfit behaves when OpenKIM support is enabled is a little bit different than with the regular interactions. Before being able to use OpenKIM interactions with //potfit// you have to install the OpenKIM package as well as any models you would like to use. For more on how to do this please see the OpenKIM homepage for detailed instructions. Once this is done you can build a OpenKIM-enabled version of //potfit//. |
- | //**Info:**// | + | |
- | This page is incomplete and may contain invalid/wrong information! | + | |
- | </wrap> | + | |
- | Support for [[https:// | + | ===== Format specification ===== |
- | ===== Introduction ===== | + | The potential format '' |
+ | All header tokens are supported except for the ''# | ||
+ | |||
+ | Each parameter of the OpenKIM potential has to be specified as follows: | ||
+ | |||
+ | <code potfit> | ||
+ | < | ||
+ | < | ||
+ | < | ||
+ | ... | ||
+ | < | ||
+ | </ | ||
+ | |||
+ | <param type> can be either ' | ||
+ | |||
+ | < | ||
+ | |||
+ | Depending on the dimensionality of the parameter, it requires N lines of values, which consist of the initial value, the minimum and maximum allowed values. | ||
+ | |||
+ | Here is an example for the OpenKIM model ' | ||
+ | |||
+ | < | ||
+ | #F 5 1 | ||
+ | #T ex_model_Ar_P_LJ | ||
+ | #C Ar | ||
+ | #E | ||
+ | |||
+ | KIM_PARAM cutoff | ||
+ | 8.150000 | ||
- | Since openKIM itself is not a common interaction but a library for multiple different interatomic models the way potfit behaves when openKIM support is enabled is a little bit different than with the regular interactions. Before being able to use openKIM interactions from potfit you have to install the openKIM development package as well as any models you would like to use. For more on how to do this please see the openKIM homepage for detailed instructions. Once this is done you can build a openKIM-enabled version of potfit. If this fails please make sure to properly set the openKIM environment variables. | + | KIM_PARAM epsilon |
+ | 0.010400 | ||
+ | KIM_PARAM sigma | ||
+ | 3.400000 | ||
+ | </ | ||
+ | ===== Additional features ===== | ||
+ | ==== Global parameters | ||
- | + | //potfit// supports global parameters also for OpenKIM potentials. A detailed explanation can be found on the [[format0|analytic potentials]] page. |
potfiles/format5.1537803653.txt.gz · Last modified: 2018/09/24 17:40 by daniel