[Pw_forum] about "free" structure

[Eyvaz Isaev]

Hi, 

The way to overcome the troubles with ibrav=0 
for phonon calculations is first to get cartesian
coordinates   using a specified basis vectors and then
turn to your "native" lattice and use "alat" units.

Bests,
Eyvaz.

--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:

> On Tuesday 30 May 2006 11:35, sun jason wrote:
> 
> > The dynmat.x will not work if I run the scf and
> phonon calculation
> > with a "free" structure by ibrav=0 and specified
> lattice parameters.
> 
> it is a known problem, but fixing it requires some
> care in order
> to avoid breaking something else
> 
> Paolo
> -- 
> Paolo Giannozzi             e-mail: 
> giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876,
> Fax:-563513 
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com