Differences

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--- potfiles:format5 [2019/02/27 17:03] – daniel
+++ potfiles:format5 [2019/02/27 17:10] – daniel
@@ Line 13: / Line 13: @@
 All header tokens are supported except for the ''#G'' line.
-Each analytic potential function has to be specified as follows:
+Each parameter of the OpenKIM potential has to be specified as follows:
 <code potfit>
-type identifier
+<param_type> <param_name>
-cutoff value
+<param_value_1> <param_value_1_min> <param_value_1_max>
-param_1 value min max
+<param_value_2> <param_value_2_min> <param_value_2_max>
-param_2 value min max
 ...
+<param_value_n> <param_value_n_min> <param_value_n_max>
 </code>
-=== type ===
+<param type> can be either 'KIM_PARAM' for a regular parameter of 'KIM_CUTOFF' for the cutoff parameter of a model. If you don't know if the model publishes the cutoff as an independent parameter just use 'KIM_PARAM' for all parameters.
+<param_name> has to be exactly the same string as the model uses in the published parameter list.
+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 'ex_model_Ar_P_LJ' which publishes three parameters, which all have the dimension 1:
+<code>
+#F 5 1
+#T ex_model_Ar_P_LJ
+#C Ar
+#E
+KIM_PARAM cutoff
+.150000        8.150000        8.150000
+KIM_PARAM epsilon
+.010400        0.010400        0.010400
+KIM_PARAM sigma
+.400000        3.400000        3.400000
+</code>