[Pw_forum] Wrong degeneracy

[Shihn Lun]

Hi Gironcoli,

Thanks for your reply, I am a newbie.
And I dont understand why the N point is (0.5 0.5 0.0)
in pwscf? Could you give me some hint?

Thanks in advance,


Shihn Lun
--

--- Stefano de Gironcoli <degironc at sissa.it> wrote:

> Shihn Lun wrote:
> 
> >Hello Baroni,
> >
> >I want to check my phonon calculation with
>
>PRL.v77.p1151.(http://prola.aps.org/abstract/PRL/v77/i6/p1151_1)
> >
> >Thanks for your reply.
> >
> >Shihn Lun
> >  
> >
> If you read carefully the figure caption of PRL 77,
> 1151 (1996) it is 
> said that
> "directions of propagation and polarizations are
> espressed in terms of the
> reciprocal lattice vectors"
> 
> The N point in a BCC Bravais lattice ---
> corresponding to (0.5,0.0, 0.0) 
> in that figure ---
> IS NOT the (0.0 0.0 0.5)  point (in cartesian
> coordinates in unit of 
> 2pi/alat) you are
> computing with ph.x !
> It would rather be (0.5,0.5,0.0)
> 
> best regards,
> 
> stefano de Gironcoli
> 
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