You can change the press_conv_thr (under &CELL) to a lower value (e.g. 0.05, which by default 0.5) and check if it improves
Best Hasan PhD Student (UMaine) On Wed, Jun 12, 2024 at 11:36 AM Alejandro Lasso Castillo via users < users@lists.quantum-espresso.org> wrote: > Dear Chiara, > > I check also the total force, but I do not see how this can help me. As > you can see in the following lines my largest force is of the order of > 6d-05 and not less that 1d-05, as I want. > > atom 1 type 1 force = 0.00000000 -0.00000721 -0.00000000 > atom 2 type 2 force = 0.00000000 0.00001855 -0.00000000 > atom 3 type 2 force = 0.00000000 0.00006647 -0.00000000 > atom 4 type 2 force = 0.00000000 -0.00001473 0.00000000 > atom 5 type 1 force = 0.00000000 0.00000721 0.00000000 > atom 6 type 2 force = 0.00000000 -0.00001855 0.00000000 > atom 7 type 2 force = 0.00000000 -0.00006647 0.00000000 > atom 8 type 2 force = 0.00000000 0.00001473 -0.00000000 > atom 9 type 1 force = 0.00000000 -0.00000716 0.00000000 > atom 10 type 2 force = 0.00000000 0.00001852 -0.00000000 > atom 11 type 2 force = 0.00000000 0.00006646 -0.00000000 > atom 12 type 2 force = 0.00000000 -0.00001476 -0.00000000 > atom 13 type 1 force = 0.00000000 0.00000716 -0.00000000 > atom 14 type 2 force = 0.00000000 -0.00001852 0.00000000 > atom 15 type 2 force = 0.00000000 -0.00006646 0.00000000 > atom 16 type 2 force = 0.00000000 0.00001476 0.00000000 > > Total force = 0.000142 Total SCF correction = 0.000000 > > > Thank you for your help. Best regards, > > *Alejandro Lasso Castillo* > *Erasmus Mundus Joint Master Student* > *Quantum Science and Technologies (QUARMEN)* > > ------------------------------ > *De: *"Chiara Cignarella" <chiara.cignare...@epfl.ch> > *Para: *"Alejandro Lasso Castillo" < > alejandro.lasso-casti...@universite-paris-saclay.fr>, "Quantum ESPRESSO > users Forum" <users@lists.quantum-espresso.org> > *Enviados: *Miércoles, 12 de Junio 2024 17:15:33 > *Asunto: *Re: Relaxation on LaTe3 > > Dear Alejandro, > > > the threshold for the forces is for forces on each atom, not the total > force. > > Did you check also that? > > > > Best regards > > Chiara Cignarella > > > ---------------------------------- > > PhD student > > EPFL, MED 2 1023 > > Lausanne > ------------------------------ > *Da:* users <users-boun...@lists.quantum-espresso.org> per conto di > Alejandro Lasso Castillo via users <users@lists.quantum-espresso.org> > *Inviato:* mercoledì 12 giugno 2024 16:59:55 > *A:* users > *Oggetto:* [QE-users] Relaxation on LaTe3 > > Dear users, > > I am currently trying to perform phonon calculations on LaTe3, and one > keypoint in order to have good results is a very well relaxed structure. > For this purpose I use a force threshold of 1d-05 (see input file attached). > > However, I find that it is very difficult to achieve this threshold (and > it becomes harder when increasing the density of k-points). For a k-grid of > 12 x 2 x 12 I try to relax the structure and eventually the bfgs algorithm > gets stuck > into the same three configurations. My strategy so far has been to > reintroduce the best structure from the output into the input file and > relaunch it but I can not achieve forces less than 6d-05. > > I ask you for some advice in order to achieve my threshold in case you > have some experience with this kind of materials. > > *Alejandro Lasso Castillo* > *Erasmus Mundus Joint Master Student* > *Quantum Science and Technologies (QUARMEN)* > > > _______________________________________________ > 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 users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
