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QuantumATK => General Questions and Answers => Topic started by: [email protected] on March 28, 2022, 11:39

Title: How to print stress and forces (fx, fy, fz) at each step of AIMD run
Post by: [email protected] on March 28, 2022, 11:39

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?

Title: Re: How to print stress and forces (fx, fy, fz) at each step of AIMD run
Post by: Anders Blom on April 5, 2022, 19:38

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