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README.text

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