potfiles:format5
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potfiles:format5 [2018/09/23 18:51] – daniel | potfiles:format5 [2019/02/27 17:11] (current) – daniel | ||
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- | ====== Potential File Format 5 ====== | + | ~~NOTOC~~ |
- | ---- | + | ====== |
- | #TODO | + | ----- |
+ | |||
+ | ===== Introduction ===== | ||
+ | |||
+ | Since [[https:// | ||
+ | |||
+ | ===== Format specification ===== | ||
+ | |||
+ | 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 | ||
+ | |||
+ | 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/format5.1537721493.txt.gz · Last modified: 2018/09/23 18:51 by daniel