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Potential File Format 5

Introduction

Since 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.

Format specification

The potential format 5 is used for OpenKIM potentials. All header tokens are supported except for the #G line.

Each analytic potential function has to be specified as follows:

type identifier
cutoff value
param_1 value min max
param_2 value min max
...