kim-api  2.1.4-git+v2.1.3-git-3-g4c859c7f.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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25 # Contributors:
26 # Ryan S. Elliott
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28 
29 
30 This directory (ex_model_driver_P_Morse) contains a shifted Morse pair potential
31 Model driver written in C.
32 
33  phi(r) = epsilon * ( - exp[ -2*C*(r - Rzero) ] + 2*exp[ -C*(r - Rzero) ] )
34  + shift
35 
36 where shift is computed so that phi(rcut) = 0.0
37 
38 To create a KIM Model from this Model Driver, one parameter file is required.
39 This file must have the following format:
40  Line 1: `SpeciesName' string with element symbol
41  Line 2: `cutoff' value in angstroms
42  Line 3: Morse `epsilon' value in eV
43  Line 4: Morse `C' value in 1/Angstroms
44  Line 5: Morse `Rzero' value in Angstroms
45 Any additional lines will be silently ignored.