[Pw_forum] New BFGS file updated and the results is coming up.
Andrea Vittadini
andrea.vittadini at unipd.it
Fri Jul 4 09:47:30 CEST 2008
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
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