On Tuesday 30 May 2006 11:09, ?? ? wrote: >i have calculate LO-TO splitting of PbTiO3 by dynmat.x. >the result is good. but i do not know the meaning of pt.axsf file.
the *.axsf file contains data to be plotted by XcrySDen, not for visual inspection > in pt.axsf file, why the soft mode become zero? because negative (i.e. imaginary) frequencies are set to zero. You can change it if you want. Paolo -- 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
