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

[Giuseppe Mattioli]

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
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E-mail: <giuseppe.mattioli at ism.cnr.it>