[Wien] PHON or Phonon software

[Stefaan Cottenier]

> I am interested in doing calculations of phonons (i.e. phonon
> dispersion,
> phonon density of states, thermodynamic functions) for ternary
> compounds
> with Uranium. I would like to ask if someone already checked the
> Phonon and
> the (free) PHON software and can tall me which program is more
> suitable to
> do the calculations for our system.    

We are regularly using the Phonon program of K. Parlinski in combination
with wien2k. If you want to use it for U-compounds, I do not expect as
accurate results as for materials with lighter elements. Phonon needs as
input very accurate forces (calculated by wien2k). For U-compounds,
spin-orbit coupling is probably important, and wien2k cannot calculate
accurate forces when spin-orbit is included.

Stefaan