Dear Emilio, Thank you very much for your help, it is solved. Good opportunity to thanks also for your helpful presentation at http://video.tau.ac.il/events/index.php?option=com_k2&view=item&id=5128:basis-sets-for-siesta
On Fri, Sep 21, 2018 at 12:30 AM Emilio Artacho <ea...@cam.ac.uk> wrote: > Dear Mohammadali > > I think you are providing basis orbitals for 4f instead of the 4d it needs > (your pseudo was generated with 4d10 in the valence, I think) > > Emilio > > On Sep 19, 2018, at 1:46 AM, Mohammadali Eslamian <m.a.eslam...@gmail.com> > wrote: > > Dear Siesta Experts, > > For semi-core calculation of a SnO2 slab, Pseudo-potential with > relativistic calculation include 4d orbital along with 5s, 5p and 4f was > made. After successful pass of the Atom program test procedure rc for > different orbitals were 5s=2.00 5p=2.50 4d=0.86 4f=1.00 > But with this Pseudo-potential the bulk unit cell calculation results in > wrong geometries or crashes. > Basis Set: because with semicore block PAO.Basis is mandatory, I use the > default value of a DZP calculation and add 4d orbital to it but the > calculation results are wrong. I tried some values of rc or rm, ...on 4d > orbital with no success. > Please take a look at attached .psf and .out files and advice. > Thanks in advanced > > MAE > PhD student at KNTU > > > > <sno2.out><Sn.psf> > > > > > -- > 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/ > > > > > > >
