HRMC_1.1: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

Abstract

The Hybrid Reverse Monte Carlo (HRMC) code models the atomic structure of materials via the use of a combination of constraints including experimental diffraction data and an empirical energy potential. This energy constraint is in the form of either the Environment Dependent Interatomic Potential (EDIP) for carbon and silicon and the original and modified Stillinger–Weber potentials applicable to silicon. In this version, an update is made to correct an error in the EDIP carbon energy calculation routine. New version program summary Program title: HRMC version 1.1 Catalogue identifier: AEAO_v1_1 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEAO_v1_1.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 36 991 No. of bytes in distributed program, including test data, etc.: 907 800 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Any computer capable of running executables produced by the g77 Fortran compiler. Operating system: Unix, Windows RAM: Depends on the type of empirical potential use, number of atoms and which constraints are employed. Classification: 7.7 Catalogue identifier of previous version: AEAO_v1_0 Journal reference of previous version: Comput. Phys. Comm. 178 (2008) 777 Does the new version supersede the previous version?: Yes Nature of problem: Atomic modelling using empirical potentials and experimental data. Solution method: Monte Carlo Reasons for new version: An error in a term associated with the calculation of energies using the EDIP carbon potential which results in incorrect energies. Summary of revisions: Fix to correct brackets in the two body part of the EDIP carbon potential routine. Additional comments: The code is not standard FORTRAN 77 but includes some additional features and therefore generates errors when compiled using the Nag95 compiler. It does compile successfully with the GNU g77 compiler ( http://www.gnu.org/software/fortran/fortran.html). Running time: Depends on the type of empirical potential use, number of atoms and which constraints are employed. The test included in the distribution took 37 minutes on a DEC Alpha PC.