Hi Alejandra if you could post the fdf input we may get a better chance to see the problem
thanks Emilio > On 11 Dec 2020, at 19:51, Alejandra Chavarría > <[email protected]> wrote: > > Hi, > I am using siesta v4.1-b4-148 and I'm having problems with the polarization > orbital for an iron perovskite. First, I tried to optimize the basis set > using the utility Simplex, but then when I use the optimized basis set in the > .fdf file, i get an error that says "Inconsistency in polarization orbital". > When a check the .out file, I see that the program stops reading the .fdf > file when it gets to the Fe part of the basis set. I have used the 4s, 3d > orbitals including the 4p for the polarization, then I even added the 4f > polarization orbital as the .out file suggested, but nothing have worked and > I don't really know what could be happening. Does anyone have an idea on how > to fix it? I'm new at using this program, so maybe I'm missing a detail. > I'd really appreciate your help. Thanks in advance. > > -- > Alejandra Chavarría Jiménez > Estudiante de Ingeniería Química > Universidad de Costa Rica > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the European > H2020 MaX Centre of Excellence (http://www.max-centre.eu/) -- Emilio Artacho Theory of Condensed Matter, Department of Physics Cavendish Laboratory, University of Cambridge J J Thomson Avenue, Cambridge CB3 0HE, UK +44 1223 337461; http://www.tcm.phy.cam.ac.uk/profiles/ea245/
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
