Dear All ,
> > IIRC the phonon code, and all other auxiliary codes, always print > > displacement patterns, not phonon eigenvectors > > Not always, perhaps. In case of a homo-atomic system, the phonon eigen-vectots (v) can directly be presented as atomic displacements (u) . However, for a hetero- atomic system, it is not so straight-forward. We need some more algebra, because u = v / sqrt (M) and SUM_i ( u_i . u_i . M_i ) = constant . After that one can obtain correct atomic displacement from the eigen-vectors in case of a hetero-atomic system. Now I am going to ask here a different question. In the PWFORUM, I have found some discussions about Dario Alfe's PHON code. Is here anybody who has used this code to obtain the full phonon dispersion for BaTiO3 ? In the example directory of the PHON code, I find Al, and MgO as the test cases. Please do share the files for BaTiO3 as well, if available. Thanking you all, Yours sincerely, Suza -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120105/ef7931df/attachment.htm
