As I said before, please read the guide. You are jumping to conclusions. Also, the forces by themselves are not meaningful. What is going on with the positions, calm, pw residues.
--- Professor Laurence Marks (Laurie) www.numis.northwestern.edu https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Mon, Mar 11, 2024, 11:52 delamora <delam...@unam.mx> wrote: > Dear WIEN2k community, > I am working a > ABNiO4 > > where A and B share the same site, so I put A in two sites and B in the > other two sites. Since A and B have different sizes I have to minimize the > structure. > ***nohup runsp -orb -min -fc 1 -p -NI & > In this case I also see oscillations of the forces. > Here are the forces of the last iteration; > ---------------------------- > ABNiO4.scf::FGL001: 1.ATOM 0.000000000 0.000000000 > 89.369305586 total forces > ABNiO4.scf::FGL002: 2.ATOM 0.000000000 0.000000000 > -253.427240886 total forces > ABNiO4.scf::FGL003: 3.ATOM 0.000000000 0.000000000 > 32.087849035 total forces > ABNiO4.scf::FGL004: 4.ATOM 0.000000000 0.000000000 > 99.761608403 total forces > ABNiO4.scf::FGL005: 5.ATOM 0.000000000 0.000000000 > -120.437642031 total forces > ABNiO4.scf::FGL006: 6.ATOM 0.000000000 0.000000000 > 23.840739934 total forces > ABNiO4.scf::FGL007: 7.ATOM 0.000000000 0.000000000 > -60.926691968 total forces > ABNiO4.scf::FGL008: 8.ATOM 0.000000000 0.000000000 > 22.195104724 total forces > ABNiO4.scf::FGL009: 9.ATOM 0.000000000 0.000000000 > 20.766471668 total forces > ABNiO4.scf::FGL010: 10.ATOM 0.000000000 0.000000000 > -5.722578633 total forces > ABNiO4.scf::FGL011: 11.ATOM 0.000000000 0.000000000 > 14.621551816 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > 153.431946551 total forces > ----------------------------- > Here are the force of the atom 12 in iterations; > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -64.465764131 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -41.781609892 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -27.247532095 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > 31.011050339 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > 24.821461776 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -7.745121027 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -12.782219090 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > 24.338729371 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -3.622094674 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -13.464840283 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -44.338512354 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -43.360101483 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -42.603280808 total forces > ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000 > -78.672058990 total forces > ------------------------------ > As it can be seen the system the ninimization does not seems to work, the > forces oscilate. > In this case, compared with the "Graphene + M" case, there are no Van der > Waals forces. > > Saludos > > Pablo > ------------------------------ > *De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de > Lyudmila Dobysheva via Wien <wien@zeus.theochem.tuwien.ac.at> > *Enviado:* sábado, 9 de marzo de 2024 08:30 a. m. > *Para:* wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at> > *Cc:* Lyudmila Dobysheva <lyuk...@mail.ru> > *Asunto:* Re: [Wien] Graphene + M > > 08.03.2024 21:26, delamora wrote: > > I am trying to add atoms on top of graphene. > > Since it is a weak bond I need to use Non Local Van der Waals functional > > so I add Grafeno-M.innlvdw > > and run > > nohup run -p -nlvdw -NI & > > and then > > nohup run -p -nlvdw -NI -min -fc 1 & > > What happens is that the forces start to increase, so I run > > nohup run -p -nlvdw -NI & > > and when I run > > nohup run -p -nlvdw -NI -min -fc 1 & > > the forces are small again, but they increase again, and so on. > > It's not quite clear: forces start to increase and move the atom further > from the atomic plain of carbon? > What happens next? There should be a minimum force in the center between > the planes and the second=third place close to the plane. Or the atom > tends to enter the carbon plane? > What is distance between the planes? > Where is the starting position of the added atom? > I'd start from usual calculation, without nlvdw. And then repeat with > nlvdw. > > Best wishes > Lyudmila Dobysheva > ------------------ > http://ftiudm.ru/content/view/25/103/lang,english/ > Institute of Physics and Technology, > Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. > 426000 Izhevsk Kirov str. 132 > Russia > --- > Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) > Skype: lyuka18 (office), lyuka17 (home) > E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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