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[Licence| Download | New Version Template] aeao_v2_1.tar.gz(1259 Kbytes)
Manuscript Title: HRMC_2.1: Hybrid Reverse Monte Carlo method with silicon, carbon, germanium and silicon carbide potentials
Authors: G. Opletal, T. C. Petersen, S. P. Russo
Program title: HRMC version 2.1
Catalogue identifier: AEAO_v2_1
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)1854
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.
Keywords: RMC, HRMC, Amorphous, Carbon, Silicon, Germanium, Metropolis.
PACS: 61.43.Bn, 61.43.Dq.
Classification: 7.7.

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.

Solution method:
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:
  1. Inclusion of a bond-order potential for silicon carbide (P. Erhart, K. Albe, Phys. Rev. B 71 (2005) 035211). The selection of this potential is via the POT_TYPE parameter in the HRMC.inp file and the number of carbon and silicon atoms need to be specified via the configA and configB parameters.
  2. Inclusion of a constraint on the bond type fraction for multi-elemental systems. If a simulation has elements A, B and C, this constraint allows one to fix for element A, the fraction of A-A, A-B and A-C bonds (which should sum to unity) and similarly for elements B and C. The constraint is turned on via the BT_OPTION in the HRMC.inp file and it has its constraint weightings labelled in each stage alongside the other constraint weightings. The BT_OPT(1), BT_OPT(2) and BT_OPT(3) parameters are used to select which elements have their bond type fractions fitted via this constraint.
  3. A new file is output called data_xyzdetail.dat. This file contains lists of the neighbour separations, bond angles and dihedral angles.
  4. The header file hrmc.h has been replaced with hrmc_data.f90 which replaces the common block with a module to define global variables.

Running time:
1000 seconds for test run on a Intel Xeon 2.93 GHz - Nehalem series processor