On Jan 15, 2008, at 14:30 , Andreas Kissavos wrote: > everything is identical up to the inversion of the dynamical matrix
the dynamic al matrix is diagonalized, not inverted > My are 0.101977 [THz] while the reference is 0.093301 [THz]. > Note that everything is identical (to 6 decimals at least) before > this. in the specific case: those frequencies should be exactly zero, so I wouldn't mind too much if the "almost zero" you get is not exactly the same "almost zero" of the examples (the reason for nonzero acoustic frequencies is explained in the user guide). In general: it would be nice to have reproducibility of the printed figures, but I am afraid it is a lost cause: there are too many places where small differences show up for no apparent reason. If anybody has any idea on possible actions, he/she is welcome. P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
