[EXTERNAL] Wrong Potential Energy

Thanks & Regards,
Venkata Pavan Kumar. Miriyala
[email protected]…24…,
contact number: +91-9032307746

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.

Impossible to say with limited information. If you
start with a perfect small periodic system, and run for 0 steps,
do you get a good potential energy?

Steve