HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

George Opletal, Timothy Petersen, Brendan O'Malley, Ian Snook, Dougal McCulloch, Irene Yarovsky

Research output: Contribution to journalArticleResearchpeer-review

29 Citations (Scopus)

Abstract

Fortran 77 code is presented for a hybrid method of the Metropolis Monte Carlo (MMC) and Reverse Monte Carlo (RMC) for the simulation of amorphous silicon and carbon structures. In additional to the usual constraints of the pair correlation functions and average coordination, the code also incorporates an optional energy constraint. This energy constraint is in the form of either the Environment Dependent Interatomic Potential (applicable to silicon and carbon) and the original and modified Stillinger-Weber potentials (applicable to silicon). The code also allows porous systems to be modeled via a constraint on porosity and internal surface area using a novel restriction on the available simulation volume. Program summary: Program title: HRMC version 1.0. Catalogue identifier: AEAO_v1_0. Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEAO_v1_0.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.: 200 894. No. of bytes in distributed program, including test data, etc.: 907 557. 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. Nature of problem: Atomic modeling using empirical potentials and experimental data. Solution method: Monte Carlo. 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.
Original languageEnglish
Pages (from-to)777 - 787
Number of pages11
JournalComputer Physics Communications
Volume178
Issue number10
DOIs
Publication statusPublished - 2008
Externally publishedYes

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