That is really helpful! I'm gonna try to fix everything and run it again. Thanks to both of you! Have a great weekend!
On Thu, Jan 7, 2021, 4:05 AM Emilio Artacho <ea...@cam.ac.uk> wrote: > Hi Alejandra > > Just by inspection, Fe stands out in your basis set > as quite different. I don’t understand the rational of > the choices there, although I cannot state that that would > be the source of any of your problems, but I would definitely > clean that up: > > * In the line n=4 1 … the first radius is 0.466 which is > extremely short. A basis function becoming strictly zero beyond > half a bohr is only adding expense to your calculation > > * in that line and in the n=4 3 … the second zeta radius is larger > than the first, not sure what that does, but could be trouble. > > Anopther problem I see there is your adding a ‘P’ to each shell. > > - For the first shell in the block, the valence 4s, that would generate > a polarisation 4p shell (generated automatically by seeing the effect > of a small electric field on the isolated atom). Sensible, OK > (the 4p orbital is empty in the free atom, your 4p basis can be taken > as a polarisation of the 4s. > > - But then you add an explicit 4p shell (double-z). Not sure why. Different > radial shape, and probably wider (if allowed by cutoffs), but at the end > it means you have three different 4p shells (as a weird triple zeta for > that empty shell). > > - And then you add a P to the 4p shell, meaning you are generating > an extra and quite wide d shell. That is expensive and probably doing > little. > > - 3d shell (n=3 2 …) looks OK, (except the S mentioned above), and > adding a P there generates a 4f shell polarising the 3d. Expensive but > can be useful. > > - But then you generate another explicit (double-zeta) 4f, which would > be quite extended and probably useless. > > The basis sets generated for the other elements seem to come from > some variational optimisation. Nothing strange with them (possibly some > quite short orbitals for large atoms, especially for Bi (the short 5f in > Bi seems > quite artificial) ). I personally do not like those automatic optimisation > since > they adapt too much to the reference system, and have hence reduced > transferability. But that is up to you the user to test and understand. > > The ’S’ indicates split norm parameter (the number coming after the S > itself): > As far as I understand, it should do nothing at all, since all your > higher zeta radii below are specified. > > (By the way, all the lines with 1.0000’s can be removed: if that line is > absent, scale factors are taken to be 1.0 by default, and they mess > up readability) > > Main message: if you are going to spend months working on a system, > it is worth spending a few days getting the basis (pseudo and xc) under > control, understanding what you are doing and getting a feel for its > quality. > > I hope this is helpful > > best > > Emilio > > > > On 4 Jan 2021, at 00:35, Alejandra Chavarría < > maria.chavarriajime...@ucr.ac.cr> wrote: > > Hello everyone, > > I've been having trouble converging some calculations using Fe because I > get an *Inconsistency in polarization orbital error. *One fellow > researcher I'm working with shared with me a Fe basis set he'd used before, > but now it isn't working either. I don't know if it's a bug but I've > tried everything for weeks and still I really have no idea as to why it > isn't working, so I don't know if this is something usual but is there a > possibility that someone that has a working Fe basis set that can share it > with me to use it as a starting point for my calculations? Or maybe someone > that can help me understand what's wrong with my basis set? I'll attach my > .fdf file if needed. > > Happy new year and thanks in advance! > > -- > Alejandra Chavarría Jiménez > Estudiante de Ingeniería Química > Universidad de Costa Rica > <Cs4SnFeBiCl12.fdf> > -- > 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
