Hello everyone
I am running a simple energy minimization of 8 atom SiC supercell and using “Tersoff” potentialI am facing error of “incorrect args for pair coefficients”
my complete input is given below
#2d Lennard-Jones melt and subsequent energy minimization
#Global
units lj
dimension 3
atom_style atomic
pair_style lj/cut 2.5
boundary p p p
read_data SiC_lammps
#lattice sq2 0.8442
#region box block 0 20 0 20 -0.1 0.1
#create_box 1 boxcreate_atoms 1 box
#mass 1 1.0
#set atomic attributes
velocity all create 5.0 87287 loop geom
#Defining group of atoms
#giving atominc interactions
pair_style tersoff/mod/c
pair_coeff * * Si.tersoff.modc 3.00000000 1.80536502 -0.38136087 2.16152496
#for time intergraion and other constraints
fix 1 all nve
fix 2 all nve
dump 1 all atom 100 dump.min
#dump 2 all image 50 image.*.jpg type type &
zoom 1.6 adiam 1.5
#dump_modify 2 pad 4
#dump 3 all movie 50 movie.mpg type type &
zoom 1.6 adiam 1.5
#dump_modify 3 pad 4
thermo 100
run 1000
since i can’t upload attachment as new user here is my data file
LAMMPS data file written by OVITO Basic 3.7.3
8 atoms
2 atom types
0.0 4.37956 xlo xhi
0.0 4.37956 ylo yhi
0.0 4.37956 zlo zhi
Masses
1 28.0855 # Si
2 12.0107 # C
Atoms # atomic
1 1 1.09489 1.09489 3.28467
2 1 1.09489 3.28467 1.09489
3 1 3.28467 1.09489 1.09489
4 1 3.28467 3.28467 3.28467
5 2 0.0 0.0 0.0
6 2 0.0 2.18978 2.18978
7 2 2.18978 0.0 2.18978
8 2 2.18978 2.18978 0.0
kindly check what could be the possible error
thanks