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 <pdelu...@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-boun...@lists.quantum-espresso.org> per conto di
Elio Physics <elio-phys...@live.com>
Inviato: venerdì 13 maggio 2022 22:36
A: Quantum Espresso users Forum <users@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.matti...@ism.cnr.it>
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