# # 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, Institute for Theoretical and Applied Physics # University of Stuttgart, D-70550 Stuttgart, Germany. # All rights reserved. # # Contributors: # Daniel Schopf # This directory contains a parametrization for the KIM Model Driver EAM_IMD. The potential was created for the ternary alloy Al-Mn-Pd, specifically for the epsilon-phases. It can be used for structure optimization since it yields very precise energies. Reference: D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin Embedded atom method potentials for Al-Pd-Mn phases Phys. Rev. B 85 (5), 054201 (2012). http://dx.doi.org/10.1103/PhysRevB.85.054201 ** WARNING ** This specific parametrized Model may sometimes yield forces that are inconsistent with its potential energy surface. For instance, when run against the 'utility_forces_numer_deriv' example simulator included with KIM API v2, this Model shows disagreement in forces if one hardcodes the variable 'FCCspacing' to 5.4 Angstroms. Using a significantly lower or higher value of 'FCCspacing', however, shows agreement. This special mismatch regime is not captured by ForcesNumerDeriv__VC_710586816390_001!