Hi everyone,
I want to model three C60 with Tersoff potential. But it seems that LAMMPS can’t recognize the bond correctly. It seems that the structure collapse. I don’t know what happens. Here’s part of my code. Can some one help me? Can I use Tersoff in that way? Thank you very much.
Yuan
variable T equal 300
units real
boundary p p p
atom_style full
read_data data.3c60
neighbor 2.0 bin
neigh_modify delay 5
#Potential function
Tersoff, for all C-atoms
pair_style hybrid tersoff tersoff tersoff lj/cut 10
pair_coeff * * tersoff 1 C:/lammps/Potentials/SiC.tersoff C NULL NULL
pair_coeff * * tersoff 2 C:/lammps/Potentials/SiC.tersoff NULL C NULL
pair_coeff * * tersoff 3 C:/lammps/Potentials/SiC.tersoff NULL NULL C
pair_coeff 1 2 lj/cut 0.105 3.851
pair_coeff 1 3 lj/cut 0.105 3.851
pair_coeff 2 3 lj/cut 0.105 3.851
#Mass
mass 1 12.081
mass 2 12.081
mass 3 12.081
Hi everyone,
I want to model three C60 with Tersoff potential. But it seems that LAMMPS
can't recognize the bond correctly. It seems that the structure collapse. I
don't know what happens. Here's part of my code. Can some one help me? Can I
use Tersoff in that way? Thank you very much.
Yuan
variable T equal 300
units real
whoa there! unless you use a customized tersoff potential file, you
have the wrong units selection. the tersoff potential files shipped
with LAMMPS *require* the use of metal units.
axel.
> Hi everyone,
>
> I want to model three C60 with Tersoff potential. But it seems that
LAMMPS
> can't recognize the bond correctly. It seems that the structure
collapse. I
> don't know what happens. Here's part of my code. Can some one help me?
Can I
> use Tersoff in that way? Thank you very much.
>
> Yuan
>
> variable T equal 300
>
> units real
whoa there! unless you use a customized tersoff potential file, you
have the wrong units selection. the tersoff potential files shipped
with LAMMPS *require* the use of metal units.
axel.
> boundary p p p
> atom_style full
> read_data data.3c60
> neighbor 2.0 bin
> neigh_modify delay 5
>
> #Potential function
>
> # Tersoff, for all C-atoms
>
> pair_style hybrid tersoff tersoff tersoff lj/cut 10
> pair_coeff * * tersoff 1 C:/lammps/Potentials/SiC.tersoff C NULL
> NULL
> pair_coeff * * tersoff 2 C:/lammps/Potentials/SiC.tersoff NULL C
> NULL
> pair_coeff * * tersoff 3 C:/lammps/Potentials/SiC.tersoff NULL
NULL
> C
In addition, you don't need to hybrid 3 Tersoff potentials - just one would
do. Something like this:
pair_style hybrid tersoff lj/cut 10
pair_coeff * * tersoff C:/lammps/Potentials/SiC.tersoff C C C
Ray