Wrong potential energy

Dear sir,
In my simulations with single layer Graphene sheet. I’m getting different potential energy than expected. Please let me know whether this is because of bad dynamics or different potential file used or co-ordinates of the sheet or for any other reason. I assume that my stress-strain relations are improper because of this different potential energy. Is their any relation between the stress value and potential energy of that sheet. Please help me in solving this error.
Here I’ve attached my input file and data file of graphene.
Thanks & Regards,
Venkata Pavan Kumar. Miriyala
[email protected]…33…24…,
contact number: +91-9032307746

5*5zigdata.graphene (268 KB)

input.graphene (1.12 KB)

You seem to be new to the list thus some comments for you:

1-) This list is for LAMMPS related questions not physics ones. Occasionally members provide some physical inside but that is not guaranteed (unless you are willing to roll some dough ($)).

2-) Your problem is too general and your message too boring to potentially raise any interest from third parties (you may still get lucky and receive a response from someone willing to dig into your data)

3-) Have you make sure you can reproduce other more straightforward properties of graphene but the PES?

4-) Have you look into the archives to find graphene related Qs and configs that may serve you to troubleshoot your problem?

Carlos