Author Topic: How to print stress and forces (fx, fy, fz) at each step of AIMD run  (Read 152 times)

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Offline dua.harkishan@yahoo.com

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I am running an AIMD simulation in ATK and I want to print the stress as well as the forces fx, fy and fz at each step of the AIMD run in the output log file. How to do that?

Offline Anders Blom

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Use a post_step_hook function, see https://docs.quantumatk.com/manual/Types/MolecularDynamics/MolecularDynamics.html and in particular the examples at the bottom of the page