28 lines
769 B
Plaintext
28 lines
769 B
Plaintext
# Si single atom in vacuum
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units metal
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boundary f f f
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atom_style atomic
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region box block -100 100 -100 100 -100 100 units box
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create_box 1 box
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create_atoms 1 single 0 0 0 units box
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pair_style meam/sw/spline
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pair_coeff * * Si.b.meam.sw.spline Si
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mass * 28.085
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variable cohesive_energy equal pe/atoms
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run 0
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print "===================================================="
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print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
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print "Reference cohesive energy: 0 eV/atom"
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print "===================================================="
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#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
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#run 0
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