Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeao_v2_0.tar.gz(733 Kbytes)|
|Manuscript Title: HRMC_2.0: Hybrid Reverse Monte Carlo method with silicon, carbon and germanium potentials|
|Authors: G. Opletal, T.C. Petersen, I.K. Snook, S.P. Russo|
|Program title: HRMC version 2.0|
|Catalogue identifier: AEAO_v2_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 184(2013)1946|
|Programming language: Fortran 90.|
|Computer: Any computer capable of running executables produced by the Fortran 90 compiler. For example, the code runs in Windows 7, once compiled with the GNU Fortan 95 compiler.|
|Operating system: Unix, Windows.|
|RAM: Depends on the type of empirical potential used, number of atoms and which constraints are employed. Typically below 2Gb for a system with a few thousand atoms.|
|Keywords: RMC, HRMC, Amorphous, Carbon, Silicon, Germanium, Metropolis.|
|PACS: 61.43.Bn, 61.43.Dq..|
Does the new version supersede the previous version?: Yes
Nature of problem:
Atomic modelling using a combination of empirical potentials, fits to experimental data and other chemically or physically motivated constraints.
Single move Metropolis Monte Carlo method used to minimize total energy and discrepancy between simulation and experimental data.
Reasons for new version:
Extension of capabilities from old version.
Summary of revisions:
Inclusion of Stillinger-Weber parameters for Germanium, inclusion of a bond angle distribution constraint, inclusion of more general coordination, average coordination and porosity/volume constraints. Variable step sizes are now supported. Extension to systems containing up to three elements. New quench schemes to control constraint weighting throughout the simulation have been included. Constraints to forbid three member ring formation have been developed. There are changes to the input/output structure.
1000 seconds for a test run on a Intel Xeon 2.93 GHz - Nehalem series processor.
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