Dear Sirs
Thanks for your good advice. I solved the previous problem. I found
one atom was overlapping. Now it is ok. But another problem is......
I am facing ERROR: Incorrect args for pair coefficients
(../pair_eam.cpp:389) I have 3 types atoms. 1,2 and 3. Type 1 is
graphite, 2 & 3 are Cu.
Type 3 is fixed bottom part of substrate. Would you please tell me
exactly where I am doing wrong?and for interaction between Cu and
graphite I am using
lj potential. Still now I don't have any referance for that potential.
I badly need it.............here is my input file
# LAMMPS Input File
# ---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p f
atom_style atomic
# ---------- Create Atomistic Structure ---------------------
lattice fcc 1.0
read_data Cu_graph.dat
group graphite type 1
group substrate type 2
group bottom type 3
fix b2 bottom setforce 0.0 0.0 0.0
# ---------- Define Interatomic Potential ---------------------
pair_style hybrid eam lj/cut 4.0 airebo 3.0 0 0
pair_coeff * * airebo CH.airebo NULL C NULL
pair_coeff 2 2 eam Cu_u3.eam
pair_coeff 3 3 eam Cu_u3.eam
pair_coeff 1 2 lj/cut 0.0042038 3.37
pair_coeff 1 3 lj/cut 0.0042038 3.37
pair_coeff 2 3 eam Cu_u3.eam
neighbor 2.0 bin
neigh_modify delay 10 check yes
# ---------- Run Minimization ---------------------
reset_timestep 0
timestep 0.001
thermo 10
thermo_style custom step temp press pe ke etotal enthalpy
minimize 1e-10 1e-10 1000 1000
dump 1 all xyz 500 newfrag3.xyz
velocity graphite set 0.0 0.0 -3.2
fix 10 all nve
run 20000
Regards
Nasim