Hello All, Since eigen displacements are more useful than phonon eigenvectors, it would be better if QE rather prints eigen-displacements as ABINIT does.
Yours sincerely, Suza W Research Associate, RRI, India On Fri, Dec 30, 2011 at 9:35 AM, Stefano Baroni <baroni at sissa.it> wrote: > Phonon eigenvectors are solution of a *generalized* eigenvalue equation > (see the definition in any textbook of classical mechanics, dealing with > "small oscillations"). As such, they are only orthogonal if all the nuclear > masses are the same (simple self-evaluation exercise: explain why). HTH - SB > > -- > Stefano Baroni, Trieste -- swift message written and sent on the go > > On 29/dic/2011, at 10:41, Sonu Kumar <1009ukumar at gmail.com> wrote: > > > Dear all QE users, > > > > I am not getting the orthogonality of phonon eigenvectors > > obtained in xx.dyn file. However normalization condition is satisfied. > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111230/e13bd6b4/attachment.htm
