forked from lijiext/lammps
47 lines
1.1 KiB
Modula-2
47 lines
1.1 KiB
Modula-2
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# NOTE: This script can be modified for different atomic structures,
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# units, etc. See in.elastic for more info.
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#
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# Define the finite deformation size. Try several values of this
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# variable to verify that results do not depend on it.
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variable up equal 1.0e-6
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# Uncomment one of these blocks, depending on what units
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# you are using in LAMMPS and for output
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# metal units, elastic constants in eV/A^3
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#units metal
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#variable cfac equal 6.2414e-7
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#variable cunits string eV/A^3
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# metal units, elastic constants in GPa
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units metal
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variable cfac equal 1.0e-4
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variable cunits string GPa
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# real units, elastic constants in GPa
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#units real
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#variable cfac equal 1.01325e-4
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#variable cunits string GPa
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# Define minimization parameters
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variable etol equal 0.0
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variable ftol equal 1.0e-10
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variable maxiter equal 100
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variable maxeval equal 1000
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variable dmax equal 1.0e-2
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# generate the box and atom positions using a diamond lattice
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variable a equal 5.43
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boundary p p p
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lattice diamond $a
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region box prism 0 2.0 0 3.0 0 4.0 0.0 0.0 0.0
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create_box 1 box
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create_atoms 1 box
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# Need to set mass to something, just to satisfy LAMMPS
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mass 1 1.0e-20
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