Calculate the stress-tensor of all the atoms

1

Hello OCP teams,

Do you have any plans to calculate the stress-tensor of all the atoms with OCPcalculator?

Thanks,

2

Hi -

For computational reasons, all our DFT runs were done with ISIF=0 (no stress-tensor). As far as using trained models to compute this, I would be cautious as the underlying dataset may not be sufficient to capture the underlying deformations involved in such a calculation. We don’t have current plans to explore stress, but could be something we consider in the future.

3

Thank you for your reply.
I understand the contents.