38 lines
991 B
Plaintext
38 lines
991 B
Plaintext
# Si bcc
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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 bcc 3.2488516
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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/Si.b.meam.sw.spline Si
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mass * 28.085
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fix relax all box/relax aniso 0
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thermo 1
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minimize 0 0 10000 100000
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variable cohesive_energy equal pe/atoms
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variable atmVol equal vol/atoms
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variable aLatt equal (2*vol/atoms)^0.333333333333
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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: -4.37 eV/atom"
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print "Atomic volume ${atmVol} A^3"
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print "Lattice constant ${aLatt} A"
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print "Reference lattice constant 3.238 A"
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print "===================================================="
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#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
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#run 0
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