Dear QE users, I am relaxing a molecule in QE. I have used a vacuum distance of 13A in all directions and the flag assume_isolated='martyna-tuckerman'. I have also added the Van der Waals corrections. Other than endless fluctuations in the forces, the molecule got distorted and some atoms "flew away" after a few steps of relaxation.
Any thoughts of how to remedy this situation? Regards Elie Moujaes Adjunct professor Federal University of Rondonia Porto Velho Brazil
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