dimension 3 units metal # distance = Angstroms, time = picoseconds, energy = ev boundary p p p atom_style atomic #!!!!!!!!!!!!!!!!!!!!!!!!READ DATA!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! read_data Fe.dat #variable latparam equal 2.85532463 #variable latparam equal 2.85532463 #lattice bcc ${latparam} #region whole block 0 10 0 10 0 10 #create_box 1 whole #lattice bcc ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 #create_atoms 1 region whole #!!!!!!!!!!!!!!!!!!!!!!!!!!!!FORCE FIELD !!!!!!!!!!!!!!!!!!!!!!!!!!! #pair_style eam/fs #pair_coeff * * V-Fe.eam.fs Fe #pair_style meam #pair_coeff * * FeV.library.meam Fe V FeV.meam Fe pair_style eam/alloy pair_coeff * * FeCuNi.eam.alloy Fe Fe ################### COMPUTES ####################################### compute csym all centro/atom bcc compute peatom all pe/atom compute keatom all ke/atom # atom interactions end thermo 100 thermo_style custom step temp lx ly lz pe ke press pxx pyy pzz dump 1 all custom 100 surface.Fe.* id type x y z fx fy fz c_peatom minimize 0.0 1e-11 100000 100000 min_style cg