Of course, here's the file attached. Thanks!!
El sáb, 12 dic 2020 a las 16:33, Alejandra Chavarría (<acj...@gmail.com>) escribió: > Of course, here's attached. > > Thanks!! > > Alejandra > > El sáb, 12 dic 2020 a las 7:13, Emilio Artacho (<ea...@cam.ac.uk>) > escribió: > >> 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 < >> maria.chavarriajime...@ucr.ac.cr> 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/) >> > > > -- > Alejandra Chavarría Jiménez > Estudiante de Ingeniería Química > Universidad de Costa Rica > -- Alejandra Chavarría Jiménez Estudiante de Ingeniería Química Universidad de Costa Rica
Cs4SnFeBiCl12.fdf
Description: application/vnd.fdf
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
