[QE-users] R: molecule dismantled during 'relax'

[Pietro Davide Delugas]

Hello

I would check first if in the output there is any warning about the accuracy of the forces; it may happen if the convergency threshold is too hight.

Pietro



________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di Elio Physics <Elio-Physics at live.com>
Inviato: venerdì 13 maggio 2022 22:36
A: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Oggetto: [QE-users] molecule dismantled during 'relax'

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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