how to find potentials tables

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1

Hi LAMMPS users

I am new to the LAMMPS. I am trying to find tabular SiC.tersoff potential (like what we have on http://www.ctcms.nist.gov/potentials/). But it seems like it doesn’t have all interatomic potentials. Is there any other source where I can find it or should I code it myself (based on papers in the literature)?

Thanks in advance,

2

Hi LAMMPS users

I am new to the LAMMPS. I am trying to find tabular SiC.tersoff potential

LAMMPS does ship with a variety of SiC.tersoff potential files.

(like what we have on http://www.ctcms.nist.gov/potentials/). But it seems

those are EAM potentials.

3

Thanks for your response. But I dont understand, what do you mean the LAMMPS is shipped with SiC.tersoff potential files.

I am using windows executable LAMMPS, and I dont know where are these files are. When I try to execute the following code, it shoots out: Error: cannot open tersoff potential file SiC.tersoff

Find minimum energy of graphene with hexagonal configuration

Ali Nafari, 2013

--------------------- Initialize Simulation ---------------------

clear
units metal
atom_style atomic
boundary p p p
newton on
############# processors 2 2 1

------------------------- 2D Simulation -------------------------

dimension 2
read_data Graphene.txt

----------------------Interatomic Potential ---------------------

pair_style tersoff
pair_coeff * * SiC.tersoff C

------------------------- Define Settings -----------------------

neighbor 2.0 bin
neigh_modify delay 3
timestep 0.001
thermo_style custom step pe etotal
thermo 10
restart 50000 NICYCLESTAT.STA

Dump Graphene all xyz 100 Graphene.xyz

--------------------------- Delete Atoms ------------------------

############# region del block 10 15 10 15 0 0 units box
############# delete_atoms porosity del 0.1 12345

---------------------------- Relaxation -------------------------

min_style cg
minimize 1e-4 1e-6 1000 100000

----------------------------- Dynamics --------------------------

fix frelax all nve
fix controltemp all temp/rescale 100 10.0 10.0 10.0 1.0
run 1000

unfix controltemp
unfix frelax
undump Graphene

print “All done!”

4

Thanks for your response. But I dont understand, what do you mean the LAMMPS
is shipped with SiC.tersoff potential files.

the lammps distribution has them.

I am using windows executable LAMMPS, and I dont know where are these files

this is just a pre-compiled executable and the download page on the
lammps homepage specifically explains that you *also* have to download
the source packages to get the rest. reading helps.

if you download the an installer package from here:
http://git.icms.temple.edu/rpm/windows.html
it will not only bundle the potentials, documentation, benchmarks and
most examples, but also have it preconfigured that it should
automatically pick up any potential file that is shipped with LAMMPS
without having to copy it or specify the path though configuring the
environment variable LAMMPS_POTENTIALS during installation.

axel.