[Pw_forum] Unit of displacements

Yansun Yao yay451 at mail.usask.ca
Fri Dec 9 15:48:23 CET 2005


Dear Stefano
   Thank you! Could you please also tell me the unit used in atomic
displacements (eigenvectors dividied by the square mass)?
                                             Yansun

Quoting Stefano de Gironcoli <degironc at sissa.it>:

> Dynamical matrices are written in atomic units : Ryd/bohr^2
> stefano
>
> On Wed, 7 Dec 2005, Yansun Yao wrote:
>
> > Dear Pwscf users,
> >   Could you please tell me the unit using for the displacements in
> dynamical
> > matrix files, generated by ph.x?  Is it in Bohradius , alat or crystal
> > coordinates?
> >   Thank you in advance!
> >                         Yansun Yao
> >                             University of Saskatchewan
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