Unrealistic energy outputs for H in Zr

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1

I’ve checked the velocity of the atom and it matches the energy I assigned it but the energy calculated using the compute ke command outputs an energy that is two order of magnitude larger than what I started it with.
My question is how can the energy be different when the velocity is as expected ?

Thanks in advance

2

The fact that you have not succeeded in identifying the units of the energy suggests that the problem might lie there. Your log file is very complex. If you really would like some one to look at this problem, you will have to spend some time eliminating all irrelevant details.