#
# CDDL HEADER START
#
# The contents of this file are subject to the terms of the Common Development
# and Distribution License Version 1.0 (the "License").
#
# You can obtain a copy of the license at
# http://www.opensource.org/licenses/CDDL-1.0. See the License for the
# specific language governing permissions and limitations under the License.
#
# When distributing Covered Code, include this CDDL HEADER in each file and
# include the License file in a prominent location with the name LICENSE.CDDL.
# If applicable, add the following below this CDDL HEADER, with the fields
# enclosed by brackets "[]" replaced with your own identifying information:
#
# Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved.
#
# CDDL HEADER END
#
#
# Copyright (c) 2012, Regents of the University of Minnesota. All rights reserved.
#
# Contributors:
# Ryan S. Elliott
# Ellad B. Tadmor
# Valeriu Smirichinski
# Amit Singh
# Mingjian Wen
This directory (Three_Body_Stillinger_Weber_Si__MO_405512056662_003) contains the Stillinger-Weber potential
Model based on the KIM Model Driver Three_Body_Stillinger_Weber. This Model
implements the Stillinger-Weber potential for Si.
The following files are in this directory:
Three_Body_Stillinger_Weber_Si.params
first line: 1 (number of species)
Then the following 9 parameters:
A(in ev) B p q sigma(in Angstrom) lambda(in eV) gamma(in Angstorm) costheta_0 cutoff
Any additional lines will be silently ignored.
LICENSE.CDDL
The Common Development and Distribution License (CDDL) Version 1.0 file
Makefile
makefile to compile and build the Model based on the specified KIM Model Driver
README
This file
References:
1. F. H. Stillinger and T. A. Weber, "Computer simulation of local order in condensed phases of silicon", Phys. Rev. B, vol. 31, 5262-5271, 1985
2. Ellad B. Tadmor and Ronald E. Miller, Modeling Materials: Continuum, Atomistic and Multiscale Techniques, Cambridge University Press, 2011
###############################################################################
The functional form of the SW potential is rewritten as:
E = sum_{i,j>i} phi_2(rij) + sum_{i, j!=i, k>j} phi_3(rij, rik, theta)
phi_2(rij) = Aij*(Bij(rij/sigma_ij)^(-p) - (rij/sigma_ij)^(-q))
* exp(sigma_ij/(rij - rcutij))
phi_3(rij,rik,theta) = lambda_ijk(cos[theta] - cos[theta0])^2
* exp(gamma_ij/(rij - rcutij) + gamma_ik/(rik - rcutik))
Compared to the standard SW potential, the following redefinitions have been made:
A := A*epsilon
lambda := lambda*epsilon
gamma := gamma*sigma
rcut := a*sigma