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# Ti beta phase (bcc)
units metal
boundary p p p
atom_style atomic
lattice bcc 3.27169
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.720 eV/atom"
print "===================================================="
#dump 1 all custom 1 beta.dump id type x y z fx fy fz
#run 0
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