# Tikelia Wright, July 2012 # ------------------------ INITIALIZATION ---------------------- clear units metal dimension 3 boundary s s p atom_style atomic #atom_modify map array # ----------------------- ATOM DEFINITION ----------------------- lattice fcc 4.08 region box block -40.0 40.0 -40.0 40.0 -10.0 10.0 create_box 1 box lattice fcc 4.08 origin 0 0 0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 create_atoms 1 box # ------------------------ FORCE FIELDS ----------------------- pair_style eam pair_coeff 1 1 Au_u3.eam neighbor 2.5 bin neigh_modify delay 10 check yes #---------------------------Settings---------------------------- compute csym all centro/atom fcc compute eng all pe/atom compute eatoms all reduce sum c_eng compute strs all stress/atom #----------------------Run Minimization------------------------- reset_timestep 0 thermo 100 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms #dump 1 all custom 100 dump.comp.* id type xs ys zs c_csym c_eng c_strs[1] c_strs[2] c_strs[3] dump 2 all atom 100 dump.almmm min_style cg minimize 1e-8 1e-8 100000 100000 min_modify dmax 0.02 ###################################### # SIMULATION DONE variable natoms equal "count(all)" variable teng equal "c_eatoms" variable length equal "lx" variable ecoh equal "v_teng/v_natoms" print "Total energy (eV) = ${teng};" print "Number of atoms = ${natoms};" print "Lattice constant (Angstoms) = ${length};" print "Cohesive energy (eV) = ${ecoh};" print "All done"