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Prerequisites: ASE (https://wiki.fysik.dtu.dk/ase/) LAMMPS 1Jul11 or later, with MEAM package Setup: 1) Export LAMMPS_COMMAND variable, following https://wiki.fysik.dtu.dk/ase/ase/calculators/lammps.html 2) Overwrite two files in ASE: ase/calculators/lammps.py ase/lattice/surface.py by two files included here: ASE_modif/lammps.py ASE_modif/surface.py Execution: Change directory to any example subdirectory and execute the "command.sh" script therein: cd elastic_const/examples/meam_alloy_jel/ ./command.sh Expected results are in the results/ subdirectory. For the elastic constants, all are obtained by elastic_const/elast.py script. References: B. Jelinek, S. Groh, M. F. Horstemeyer, J. Houze, S. G. Kim, G. J. Wagner, A. Moitra, and M. I. Baskes: Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys http://dx.doi.org/10.1088/1742-6596/402/1/012006 http://dx.doi.org/10.1103/PhysRevB.85.245102
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