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Author Topic: How to print stress and forces (fx, fy, fz) at each step of AIMD run  (Read 1410 times)

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Offline dua.harkishan@yahoo.com

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How to print stress and forces (fx, fy, fz) at each step of AIMD run
« 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?
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Online Anders Blom

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Re: How to print stress and forces (fx, fy, fz) at each step of AIMD run
« Reply #1 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
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