[QE-users] molecule dismantled during 'relax'

[Elio Physics]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Pietro Davide Delugas <pdelugas at sissa.it>
Sent: Thursday, May 19, 2022 4:46 AM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
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 <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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