[Pw_forum] New BFGS file updated and the results is coming up.

[Andrea Vittadini]

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