[Pw_forum] unit of mode vectors in matdyn.modes

[Steve Schmerler]

On Dec 13 15:01 +0100, Paolo Giannozzi wrote:
> >   ! (default: 'matdyn.modes'). The normalized phonon displacements
> >   ! are the eigenvectors divided by the mass
> 
> oops, "divided by the square root of the mass" ...

OK, that matches Lorenzo's answer :) I wanted to know if the mass was
included or not. I saw that QE 5.0.2 has the routine
write_eigenvectors() which writes to matdyn.eig and this seems to remove
the sqrt(mass) factors, where writemodes() is essentially the same in
4.3.2 and 5.x and matdyn uses that to write to matdyn.modes, obviously
including the mass factor. Also routine dyndiag() says that
"displacements are eigenvectors divided by sqrt(amass)". 

Thank you very much.

best,
Steve

-- 
Steve Schmerler
Institut für Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany