[Pw_forum] problem with phonon calculation

[dario rocca]

Dear Chaitanya
As the error message says you cannot use "occupations=tetrahedra" with the
phonon code since this approach is not implemented
The only solution is to use a smearing instead
Best regards,
Dario

On Sat, Sep 5, 2015 at 8:39 AM, chaitanya varma <chvar81 at yahoo.co.in> wrote:

> Dear Sir,
> I am trying to calculate DOS, pDOS and phonon densities etc of PbTiO3
> -(tetragonal structure)
> SCF, NSCF and BANDS calculations worked out nicely with tetrahedra,
> but while doing ph.x calculation i am getting the following error
>
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine phq_setup (1):
>      phonon + tetrahedra not implemented
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> can i know where i am doing wrong.
> i am attaching the scf.in and phG.in/out files
>
> thanks and regards
>
> Chaitanya Varma M
> Asst Professor
> GITAM University
> India
>
>
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