Dear Vega, A 25 Ry cutoff is too small for variable cell calculations on TiO2. It is OK for static calculations only. You have to either increase the cutoff to 40-50 Ry, or try to use the trick implemented by Bernasconi (see the documentation). To retrieve all the symmetry operations you should work with crystal coordinates (or increase the decimal figures of angstrom coordinates).
Andrea ---- Dr. Andrea Vittadini - Istituto di Scienze e Tecnologie Molecolari del CNR Dip. Scienze Chimiche - Universita' di Padova, via Marzolo 1 I-35131 Padova, Italy
