Ba 2.04472e+01 -1.41600e-01 6.56980e-01 5.37300e+00 # Row 1: `rcut' cutoff value in Angstroms # Row 2: Morse `epsilon' value in eV # Row 3: Morse `C' value in 1/Angstroms # Row 4: Morse `Rzero' value in Angstroms # (See README for Pair_Morse_Shifted__MD_552566534109_001 for further details.) # # Parameters (epsilon, C, Rzero) for Ba taken from: # L. A. Girifalco, V. G. Weizer, Phys. Rev., Vol 114, no 3, 1959, pp687--690 # # The cutoff radius is computed so that # # phi(rcut)=tol*|phi(rmin)|, (*) # # where phi(r) is the Morse potential, 'rcut' is the cutoff radius, # `rmin' is the radius at which phi(r) is a minimum, and # `tol' is a small number. Here, (*) is solved numerically for `rcut'. # # `cutoff' in this file is for a "High" tolerance of tol = 1.00000e-04. # # # 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) 2013, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ryan S. Elliott #