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 <[email protected]> on behalf of Giuseppe Mattioli <[email protected]> Sent: Thursday, May 19, 2022 7:30 AM To: Quantum ESPRESSO users Forum <[email protected]> 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 <[email protected]>: > 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 <[email protected]> per conto di > Elio Physics <[email protected]> > Inviato: venerdì 13 maggio 2022 22:36 > A: Quantum Espresso users Forum <[email protected]> > 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: <[email protected]> _______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
