[lammps-users] problems with bonds in data file and where i can find coeff for SW and Tersoff.

Hello, everyone

i have a problem with the simulation of one single
Zincblende molecule (attached).

when i run the simulation give me a error:
"
[email protected]:~/lammps/pruebas/molecula$
../../lmp_serial < in.zinc
LAMMPS (1 Oct 2006)
Scanning data file ...
  2 = max bonds/atom
Reading data file ...
  1 by 1 by 1 processor grid
  18 atoms
ERROR on proc 0: Invalid bond type in Bonds section of
data file"

i try to change the coeff of harmonic bond potencial,
the type of simulation and i don't know what happen.

someone can tell me:
1- what change need the file?
2- where can i find the harmonic potential first coeff
K.

in a second step i want change the pair_style to Sw
and tersoff for contrast simulation with bond, without
bonds and with one and other pair_style, but search in
internet the diferent coeff for material and i only
find one article:
"Numerical simulation of atomic positions in quantum
dot by means of molecular statics"
with some of this parameters for SW for GaAs and CdTe:
all but p,q and costheta0.

someone can tell me where i can find the parameter for
SW and Tersoff for semiconductors (GaAs, InP, ZnS,
etc).

thank you for all.

data.zinc (1.24 KB)

in.zinc (570 Bytes)

This line in your data file:

1 3 2 1

means a bond of type 3 between atoms 1 and 2. But your file
specifies there is only 1 bond type. Hence the error.

The format of the data file is explained in the read_data command doc
page.