Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeao_v1_1.tar.gz(886 Kbytes)|
|Manuscript Title: HRMC_1.1: Hybrid Reverse Monte Carlo method with silicon and carbon potentials|
|Authors: G. Opletal, T.C. Petersen, B. O'Malley, I.K. Snook, D.G. McCulloch, I. Yarovsky|
|Program title: HRMC version 1.1|
|Catalogue identifier: AEAO_v1_1|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 182(2011)542|
|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.|
|Keywords: Reverse Monte Carlo, Environment Dependent Interatomic Potential, Amorphous, Porous, Carbon, Silicon.|
|PACS: 61.43.Bn, 61.43.Dq.|
Does the new version supersede the previous version?: Yes
Nature of problem:
Atomic modelling using empirical potentials and experimental data.
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.
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)
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.
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