Dear Emilio, Thanks for your suggestions. Finally I could converge the symmetric slab after many SCF iterations, but I noticed that the Slab.DipoleCorrection keyword is not helping my calculations. I noticed that at each SCF iteration the applied E field is different, so the calculation diverges a lot. In the case of the symmetric slab I have a small dipole, but in the future I want to study the adsorption of some molecules so I assume that I will need the dipole correction and I do not know if I am using this tool properly. Any further suggestion on how to manage this situation?
Best regards, Diego El Jueves 27 Julio 2023 10:17 CEST, Emilio Artacho <e.arta...@nanogune.eu> Ha escrito: > Dear Diego > > 1. Depending how you make the surface you may be breaking bonds, > which can give SCF trouble. (not sure about garnet, and depending > on particular surface). You may need to saturate bonds, depending on > what makes sense chemically, and/or you would expect of that garnet > surface in reality. > > 2. There are many tools for difficult scf convergence (reduce mixing > weight, Pulay mixing, converging on H etc). In the docs. > > best > > Emilio > > > On 26 Jul 2023, at 13:14, Diego Lopez Alcala > <diego.lo...@uv.es<mailto:diego.lo...@uv.es>> wrote: > > Dear SIESTA users, > > I am currently working on the adsorption of some molecules on a garnet > surface. My calculations on the bulk structure of the garnet using SIESTA are > working quite good, but when I try to converge a slab model (adding vacuum on > one axis) the calculations are not converging. I tried to use > Slab.DipoleCorrection with the avaiable different options but none of them > are converging. > > I would really appreciate some guideance to improve my results. Thank you in > advanced. > > Best regards, > Diego > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the European > H2020 MaX Centre of Excellence > (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!Vuwg2Az-3hcT-jzFcHjRtgdZS4oFYMVARXQRjmhZl21z-yU-Pg4Z5jl9EJRfcaXvW47PnVDKN-viVpFVE2_G$ > ) > > -- > Emilio Artacho > > Theory Group, Nanogune, 20018 San Sebastian, Spain, and > Theory of Condensed Matter, Department of Physics, > Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, UK > > >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
