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 <[email protected]> > 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/ <http://www.tcm.phy.cam.ac.uk/profiles/ea245/>
