[QE-users] molecule dismantled during 'relax'

[Elio Physics]

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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