Broke single graphene layer for relaxation

Hi, Lammps user

I have used LAMMPS 2016 version.

I have tried to fix it up lammps script because of breaking geometry of single graphene.

My initial structure of single graphene layer was fine but it was broken after relaxation step as attached picture.

Here is my script.

I’d appreciate it if you give me some comments.

Thanks,

Jaeyoung Jeong

This is the control script for LAMMPS

echo both

Capture.PNG

Hi, Lammps user

I have used LAMMPS 2016 version.

I have tried to fix it up lammps script because of breaking geometry of
single graphene.

My initial structure of single graphene layer was fine but it was broken
after relaxation step as attached picture.

Here is my script.

I'd appreciate it if you give me some comments.

look at your force field!
why do you use pair style hybrid/overlay?

axel.