[DFTB-Plus-User] Atomic Forces at every step and Potential Energy
Oreoluwa Adesina
oadesina at uwyo.edu
Tue Dec 28 04:48:57 CET 2021
Hello,
My name is Oreoluwa Adesina. 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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