Hi dear Camps if you want to have Ti (4+) why you consider 3d2 in your psf and basis ? i thing you have to consider just 3s2 and 3p6 orbitals. if you want to have non ionic Ti (pure Ti) why you don't consider 4s2 orbital?
On Mon, Apr 7, 2014 at 6:47 PM, I. Camps <ica...@gmail.com> wrote: > Hello SIESTers, > > I am working with TiO2. > > I build the pseudopotential file for Ti considering an atom with charge 4+ > and with semicore states. > > My procedure was (all files attached): > - Create the INP considering the semicore states 3s2 and 3p6 (full > occupied) and the valence states 3d2 and 4s2 (empty). > - Generate the pseudos using ATOM > - Generate the Ti basis using the gen-basis program from the utilities > folder (SIESTA/Util). > - Run the calculation. > > From the log file I got a total spin polarization (Qup-Qdown) equal to > 7.998213. > > I used two type of exchange-correlation functionals (PBE and van der > Waals) with the same results. > > If I remove the semicore states, I got zero spin polarization. > > Is it ok? How can I explain this results? > > Best regards, > > Camps >
