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 <[email protected]<mailto:[email protected]>> 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/)
