[QE-users] R: molecule dismantled during 'relax'

[Elio Physics]

Dear giuseppe,

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.

Regards
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: Thursday, May 19, 2022 7:30 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] R: molecule dismantled during 'relax'


Dear Elie
As usual, input file and QE version would be necessary to understand
what is happening and why...
HTH
Giuseppe

Quoting Pietro Davide Delugas <pdelugas at sissa.it>:

> 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



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>

_______________________________________________
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<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220519/b9455961/attachment.html>