Dear Pietro, Thank you for your reply..I managed o make it work. The molecule's atomic positions were not correct. I have updated the atomic positions and vc-relax was successful without any bond breaking.
Regards ________________________________ From: users <[email protected]> on behalf of Pietro Davide Delugas <[email protected]> Sent: Thursday, May 19, 2022 4:46 AM To: Quantum Espresso users Forum <[email protected]> Subject: [QE-users] R: molecule dismantled during 'relax' 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 <[email protected]> per conto di Elio Physics <[email protected]> Inviato: venerdì 13 maggio 2022 22:36 A: Quantum Espresso users Forum <[email protected]> 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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