On Sunday 01 January 2006 03:17, li yan wrote: > i use q2r.x to calculate the phonon dispersion curves for AgF. > at 3GPa, there are many negative values for TA in the brillouin zone. > then i just calculated one of these points, but i got a positive values. > then i used 6*6*6 q mesh, no improvement is found.
the Fourier interpolation performed by q2r.x yields the original phonon frequencies at the q-points of the grid in q-space. If it doesn't, there is something wrong somewhere in the procedure P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
