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/)
