Total energy negative


In a tensile simulation of CNT, I’m getting the total energy as negative when I use SiC tersoff potential…
The simulation is running fine… But what does it mean to get the total energy as negative…


Not really shocking! :slight_smile:

It is probably because the CNT atoms are bound to each other by the attractive part of the inter-atomic potential you are using. That is to say that they are in a potential well (with a negative potential energy) of the neighboring atoms. Print out the potential energy and kinetic energy and convince yourself abt this. This would happen even in a non-tensile simulation of any solid with any potential which has an attractive part and retains the solid phase.

Think about -> Would you expect the same if you simulate a liquid? a gas?

OR did I misunderstand your question?