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-boun...@lists.quantum-espresso.org> per conto di Elio Physics <elio-phys...@live.com> Inviato: venerdì 13 maggio 2022 22:36 A: Quantum Espresso users Forum <users@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
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
