I’m getting an error for the following code:
units metal # specifies units
dimension 3 # set the dimensionality
boundary p p p # boundary conditions
atom_style atomic
log log_Vac.txt
variable setting
variable ao equal 5
fcc simulation cell setting
lattice fcc ${ao} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region whole block 0 10 0 10 0 10
create_box 3 whole
create_atoms 1 region whole
set type 1 type/fraction 2 0.5 22345
set type 2 type/fraction 3 0.25 22345
####define interatomic potential
pair_style eam/alloy
pair_coeff * * FeNiCrCoAl-heaweight.setfl Al Co Cr
compute csym all centro/atom fcc
compute peratom all pe/atom
###equilibriate
reset_timestep 0
timestep 0.001
velocity all create 300 50007 dist gaussian
fix 1 all npt temp 300 300 0.1 iso 0 0 1 drag 1
thermo 100
thermo_style custom step pe lx ly lz press pxx pyy pzz pe temp
use cfg for visuvalization
dump 1 all cfg 10 Al_fcc.*.cfg mass type xs ys zs
minimise the total energy
min_style cg
minimize 1e-25 1e-25 5000 10000
run 0
variable natoms equal count(all)
variable teng equal c_eatoms
variable length equal lx/5
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};”
I tried various methods still getting the error. Please help me fix ths.