Dear All,
I am modeling a nanowire with two different elements. Atoms at the ends of the nanowire are of copper and the remaining are gold.
Could you tell me whether i am using the correct commands to specify the atom types
Input script is pasted below.
Thanks in advance
Sivashankar
units metal
boundary s s s
atom_style atomic
lattice fcc 4.08
region box block 0 40.0 0 6.0 0 6.0
create_box 2 box
create_atoms 1 box
pair_style eam/alloy
pair_coeff * * AuCu.eam.alloy Au Cu
neighbor 2 bin
neigh_modify delay 1
region lower block INF 2 INF INF INF INF
region upper block 38 INF INF INF INF INF
group lower region lower
group upper region upper
group boundary union lower upper
set group boundary type 2
minimization
dump 1 all xyz 100 mini.eam.40x6x6
thermo 100
thermo_style custom step vol pxx pe temp
minimize 1.0e-14 1.0e-16 10000 10000