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Dear giuseppe,</div>
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<br>
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Thank you for your reply. There was some problem with the atomic positions of the molecule. I managed to resolve it and the vc-relax exited normally.</div>
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<br>
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Regards<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>Sent:</b> Thursday, May 19, 2022 7:30 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] R: molecule dismantled during 'relax'</font>
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Dear Elie<br>
As usual, input file and QE version would be necessary to understand <br>
what is happening and why...<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Pietro Davide Delugas <pdelugas@sissa.it>:<br>
<br>
> Hello<br>
><br>
> I would check first if in the output there is any warning about the <br>
> accuracy of the forces; it may happen if the convergency threshold <br>
> is too hight.<br>
><br>
> Pietro<br>
><br>
><br>
><br>
> ________________________________<br>
> Da: users <users-bounces@lists.quantum-espresso.org> per conto di <br>
> Elio Physics <Elio-Physics@live.com><br>
> Inviato: venerd́ 13 maggio 2022 22:36<br>
> A: Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
> Oggetto: [QE-users] molecule dismantled during 'relax'<br>
><br>
> Dear QE users,<br>
><br>
> I am relaxing a molecule in QE. I have used a vacuum distance of 13A <br>
> in all directions and the flag assume_isolated='martyna-tuckerman'. <br>
> I have also added the Van der Waals corrections.<br>
> Other than endless fluctuations in the forces, the molecule got <br>
> distorted and some atoms "flew away" after a few steps of relaxation.<br>
><br>
> Any thoughts of how to remedy this situation?<br>
><br>
> Regards<br>
><br>
> Elie Moujaes<br>
> Adjunct professor<br>
> Federal University of Rondonia<br>
> Porto Velho<br>
> Brazil<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
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