[DFTB-Plus-User] Atomic Forces at every step and Potential Energy

[Oreoluwa Adesina]

Hello,

I am trying to calculate the forces per atom per iteration and potential energy per atom per iteration during a molecular dynamics calculation in dftb+.

I have tried modifying the writing options, having set CalculateForces to Yes under the Analysis block, but have not been able to export the atom-resolved forces/energies at every step, or save the detailed.out at every step.

Is there a way to get the forces per atom per iteration and potential energy per atom per iteration for an MD calculation? I am currently using the VelocityVerlet driver.

Thank you.

—
Kind regards,
Oreoluwa Adesina.
Graduate Student (https://de-sousa-oliveira.xyz/groupmembers/)

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