28 lines
744 B
Plaintext
28 lines
744 B
Plaintext
# Ti alpha phase (hcp)
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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 custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
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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: -4.831 eV/atom"
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print "===================================================="
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#dump 1 all custom 1 alpha.dump id type x y z fx fy fz
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#run 0
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