Robert, I think it is because you have not use semi-core orbital for Ti. You can go to http://www.icmab.es/siesta/Pseudos-Bases and download Javier Junquera's pseudopotentials and basis sets like this :
%block PAO.Basis Ti 5 1.91 n=3 0 1 E 93.95 5.20 5.69946662616249 1.00000000000000 n=3 1 1 E 95.47 5.20 5.69941339465994 1.00000000000000 n=4 0 2 E 96.47 5.60 6.09996398975307 5.09944363262274 1.00000000000000 1.00000000000000 n=3 2 2 E 46.05 4.95 5.94327035784617 4.70009988294302 1.00000000000000 1.00000000000000 n=4 1 1 E 0.50 1.77 3.05365979938936 1.00000000000000 %endblock PAO.Basis Best Regards! shanghui -- PHD candidate Division of Theoretical and Computational Sciences Hefei National Laboratory for Physical Sciences at the Microscale University of Science & Technology of China Hefei, Anhui 230026, P.R.China http://home.ustc.edu.cn/~shh
