29 lines
623 B
Plaintext
29 lines
623 B
Plaintext
# Ti fcc phase
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units metal
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boundary p p p
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atom_style atomic
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lattice fcc 4.147029
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region box block 0 1 0 1 0 1
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create_box 1 box
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create_atoms 1 box
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pair_style meam/sw/spline
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pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
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mass * 47.90
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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: -4.792 eV/atom"
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print "===================================================="
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#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
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#run 0
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