kim-api  2.1.4-git+v2.1.3-git-1-g7847914a.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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26 # Ryan S. Elliott
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28 
29 
30 This directory contains a model consisting of the superposition of two shifted
31 Morse pair potentials with different cutoffs.
32 
33  phi_i(r) = epsilon_i * ( - exp[ -2*C_i*(r - Rzero_i) ]
34  + 2*exp[ -C_i*(r - Rzero_i) ] )
35  + shift_i,
36 
37 for i=1,2 and where shift_i is computed so that phi_i(rcut_i) = 0.0. The model
38 uses two neighbor lists with different cutoffs and does not request neighbors
39 of non-contributing particles.