Hello all,
I am trying to create a D022 Ni3Ru structure in LAMMPS to calculate its energy and lattice parameter however I am not getting the right structure when I am visualizing it into OVITO.
Here is my script, I already tried everything I could please help
clear
echo none
#package omp 1
suffix omp
units metal
atom_style atomic
boundary p p p
variable time_eq2 equal 75000
variable mytemp equal 300.0
variable a0 equal 3.68
variable c0 equal 7.36
variable itemp equal 1400.0
variable time_step equal 0.001
timestep {time_step}
variable c0_by_a0 equal {c0}/${a0}
lattice custom ${a0} &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.5 0.5 0.5 &
basis 0.0 0.0 0.0 &
basis 0.5 0.5 0.0 &
basis 0.5 0.0 0.25 &
basis 0.0 0.5 0.25
region box block 0 2 0 2 0 2
create_box 3 box
create_atoms 3 box basis 1 3 basis 2 1 basis 3 1 basis 4 1
include potential.mod
mass 1 58.6934 # Ni
mass 2 26.9815 # Al
mass 3 101.0699 # Ru
write_data initial.lmp
group Al type 2
group Ni type 1
group Ru type 3
variable n_al equal count(Al)
variable n_ni equal count(Ni)
variable n_ru equal count(Ru)
print “***** Al atoms = {n_al}"
print "***** Ni atoms = {n_ni}”
print “***** Ru atoms = ${n_ru}”
minimize 0.0 1.0e-4 200000 100000
fix 1 all box/relax aniso 0.0
minimize 0.0 1.0e-5 200000 100000
compute eng_per_atom all pe/atom
compute ke_per_atom all ke/atom
variable cohesive_energy equal “pe/atoms”
print “Cohesive Energy (eV/atom): ${cohesive_energy}”
variable a equal “lx/2” # Lattice parameter is the length of the box in x direction
variable b equal “ly/2”
variable c equal “lz/2”
variable c_by_a equal {c}/{a}
print “Lattice Parameter (Angstroms): {a}"
print "b: {b}”
print “c/a ratio: ${c_by_a}”
write_data D022.data