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)
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