Re: [QE-users] Relaxation on LaTe3
Dear Prof. Giannozzi, Thank you for your response. I apologize for my late reply. I succeeded with the relaxation of my crystal structure achieving the following forces ans stress tensor. Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0. 0. 0.1488 atom 2 type 1 force = 0. 0. -0.1488 atom 3 type 2 force = 0. 0. 0.0844 atom 4 type 2 force = 0. 0. -0.0844 atom 5 type 2 force = 0. 0. -0.1271 atom 6 type 2 force = 0. 0. 0.1271 atom 7 type 2 force = 0. 0. -0.1894 atom 8 type 2 force = 0. 0. 0.1894 Total force = 0.40 Total SCF correction = 0.00 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.07 -0.0070 0. -0. -0.10 0.00 -0.00 0. -0.0036 -0. 0.00 -0.05 -0.00 -0. 0. -0.0034 -0.00 0.00 -0.05 However, when performing the phonons calculations at the Gamma point I obtained all negative frequencies: freq ( 1) = -93.901745 [THz] = -3132.225047 [cm-1] freq ( 2) = -88.011019 [THz] = -2935.731590 [cm-1] freq ( 3) = -76.385627 [THz] = -2547.950243 [cm-1] freq ( 4) = -76.150629 [THz] = -2540.111574 [cm-1] freq ( 5) = -70.602435 [THz] = -2355.043727 [cm-1] freq ( 6) = -70.549858 [THz] = -2353.289943 [cm-1] freq ( 7) = -67.081504 [THz] = -2237.598108 [cm-1] freq ( 8) = -66.962776 [THz] = -2233.637768 [cm-1] freq ( 9) = -65.079559 [THz] = -2170.820413 [cm-1] freq ( 10) = -64.752061 [THz] = -2159.896266 [cm-1] freq ( 11) = -47.521629 [THz] = -1585.150933 [cm-1] freq ( 12) = -47.342909 [THz] = -1579.189469 [cm-1] freq ( 13) = -46.459335 [THz] = -1549.716620 [cm-1] freq ( 14) = -46.436561 [THz] = -1548.956937 [cm-1] freq ( 15) = -44.002439 [THz] = -1467.763369 [cm-1] freq ( 16) = -43.980006 [THz] = -1467.015088 [cm-1] freq ( 17) = -42.040378 [THz] = -1402.316054 [cm-1] freq ( 18) = -42.036814 [THz] = -1402.197176 [cm-1] freq ( 19) = -27.016208 [THz] = -901.163687 [cm-1] freq ( 20) = -27.002908 [THz] = -900.720056 [cm-1] freq ( 21) = -15.609053 [THz] = -520.661973 [cm-1] freq ( 22) = -15.040852 [THz] = -501.708804 [cm-1] freq ( 23) = -14.265259 [THz] = -475.837822 [cm-1] freq ( 24) = -14.243345 [THz] = -475.106863 [cm-1] I checked the F.A.Q. page from Quantum Espresso but the frequencies are not small, thus I guess imposing ASR is not sufficient to figure out this problem. I attach my scf file including the relaxed structure, I kindly ask you (or anyone in the community), to give some advice on what to do. Thank you very much in advance. Best regards, Alejandro Lasso Castillo Erasmus Mundus Joint Master Student Quantum Science and Technologies (QUARMEN) -Mensaje original- De: Paolo Para: Quantum CC: Alejandro Fecha: miércoles, 12 de junio de 2024 18:28 CEST Asunto: Re: [QE-users] Relaxation on LaTe3 There might be a small mismatch, due to numerical reasons, between forces and energies, in which case the BFGS minimization will never reach the zero-force configuration. You may try to use damped dynamics instead. BFGS uses both forces and energies, damped dynamics only forces. In order to have very precise force values, one needs a highly converged scf, but the scf threshold you have used (conv_thr) is very small so I don't think this is the origin of the problem Paolo On 12/06/2024 16:59, Alejandro Lasso Castillo via users wrote: > 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 a
Re: [QE-users] Relaxation on LaTe3
There might be a small mismatch, due to numerical reasons, between forces and energies, in which case the BFGS minimization will never reach the zero-force configuration. You may try to use damped dynamics instead. BFGS uses both forces and energies, damped dynamics only forces. In order to have very precise force values, one needs a highly converged scf, but the scf threshold you have used (conv_thr) is very small so I don't think this is the origin of the problem Paolo On 12/06/2024 16:59, Alejandro Lasso Castillo via users wrote: 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE https://agenda.infn.it/event/39573/ ___ 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
Re: [QE-users] Relaxation on LaTe3
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. > > atom1 type 1 force = 0. -0.0721 -0. > atom2 type 2 force = 0.0.1855 -0. > atom3 type 2 force = 0.0.6647 -0. > atom4 type 2 force = 0. -0.14730. > atom5 type 1 force = 0.0.07210. > atom6 type 2 force = 0. -0.18550. > atom7 type 2 force = 0. -0.66470. > atom8 type 2 force = 0.0.1473 -0. > atom9 type 1 force = 0. -0.07160. > atom 10 type 2 force = 0.0.1852 -0. > atom 11 type 2 force = 0.0.6646 -0. > atom 12 type 2 force = 0. -0.1476 -0. > atom 13 type 1 force = 0.0.0716 -0. > atom 14 type 2 force = 0. -0.18520. > atom 15 type 2 force = 0. -0.66460. > atom 16 type 2 force = 0.0.14760. > > Total force = 0.000142 Total SCF correction = 0.00 > > > Thank you for your help. Best regards, > > *Alejandro Lasso Castillo* > *Erasmus Mundus Joint Master Student* > *Quantum Science and Technologies (QUARMEN)* > > -- > *De: *"Chiara Cignarella" > *Para: *"Alejandro Lasso Castillo" < > alejandro.lasso-casti...@universite-paris-saclay.fr>, "Quantum ESPRESSO > users Forum" > *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 per conto di > Alejandro Lasso Castillo via users > *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
Re: [QE-users] Relaxation on LaTe3
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. -0.0721 -0. atom 2 type 2 force = 0. 0.1855 -0. atom 3 type 2 force = 0. 0.6647 -0. atom 4 type 2 force = 0. -0.1473 0. atom 5 type 1 force = 0. 0.0721 0. atom 6 type 2 force = 0. -0.1855 0. atom 7 type 2 force = 0. -0.6647 0. atom 8 type 2 force = 0. 0.1473 -0. atom 9 type 1 force = 0. -0.0716 0. atom 10 type 2 force = 0. 0.1852 -0. atom 11 type 2 force = 0. 0.6646 -0. atom 12 type 2 force = 0. -0.1476 -0. atom 13 type 1 force = 0. 0.0716 -0. atom 14 type 2 force = 0. -0.1852 0. atom 15 type 2 force = 0. -0.6646 0. atom 16 type 2 force = 0. 0.1476 0. Total force = 0.000142 Total SCF correction = 0.00 Thank you for your help. Best regards, Alejandro Lasso Castillo Erasmus Mundus Joint Master Student Quantum Science and Technologies (QUARMEN) De: "Chiara Cignarella" Para: "Alejandro Lasso Castillo" , "Quantum ESPRESSO users Forum" 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 per conto di Alejandro Lasso Castillo via users 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
Re: [QE-users] 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 per conto di Alejandro Lasso Castillo via users 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
