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
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