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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9027 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-10-26 23:31:09 +00:00
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examples/USER/misc/meam_sw_spline/Si/single_atom.in Normal file
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# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0