On Thursday 12 January 2006 04:24, W. YU wrote: > I know there are some rules govening the phonon branch crossing > such as branches belonging to the same irrep will not cross each other. > I don't know how PHONON manages this problem.
it doesn't. Once you have the force constants, you can calculate eigenvalues with the correct symmetry at any q-vector. How to connect the points into lines of well-defined symmetry is a different problem. There is a tool that does this for electonic band structures, but not for phonons. 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
