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Dear Pietro,</div>
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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.<br>
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Regards<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Pietro Davide Delugas <pdelugas@sissa.it><br>
<b>Sent:</b> Thursday, May 19, 2022 4:46 AM<br>
<b>To:</b> Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] R: molecule dismantled during 'relax'</font>
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Hello</div>
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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. </div>
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Pietro </div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Elio Physics <Elio-Physics@live.com><br>
<b>Inviato:</b> venerd́ 13 maggio 2022 22:36<br>
<b>A:</b> Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Oggetto:</b> [QE-users] molecule dismantled during 'relax'</font>
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Dear QE users,<br>
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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.<br>
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Other than endless fluctuations in the forces, the molecule got distorted and some atoms "flew away" after a few steps of relaxation.</div>
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Any thoughts of how to remedy this situation?</div>
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Regards <br>
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Elie Moujaes</div>
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Adjunct professor</div>
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Federal University of Rondonia</div>
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Porto Velho</div>
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Brazil<br>
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