[Pw_forum] error in phonon calculation

[Eyvaz Isaev]

Hi,

I can guess that you use 

K_POINTS {gamma}

for integration, suggesting that you have a big
system. If so, you can change to

K_POINTS {automatic}
 1 1 1 0 0 0

The solution is due to Paolo, I remember. If not,
please correct me.

Bests,
Eyvaz.

--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
wrote:

> Dear All,
> 
>        I am trying to do Gamma point phonon
> calculation of relaxed
> Pb_di_acetate molecule, just after the scf run in a
> machine with
> following specifications:
>         Sun Fire V60x  RHE Linux 2.1
> 
>         It stops giving the error msg below after
> running for some time
> and typing -
> 
> "     Atomic displacements:
>      There are  45 irreducible representations
> 
>      Representation     1      1 modes - To be done
> 
>     ...............................
> 
> 
>      Representation    44      1 modes - To be done
> 
>      Representation    45      1 modes - To be done
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cinterpolate : error #         1
>      not implemented
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> 2
>                                                     
>               "
> 
> 
>             May I know what I should do now to get
> rid of the following 
> error msg? Here is my input file for the phonon
> calculation.
> 
> 
> 
> Phonons of Pb_di_acetate_rel
>  &inputph
>    tr2_ph=4.0d-14,
>    prefix='Pb_di_acetate_rel',
>    trans=.true.,
>    amass(1)=12.01000,
>    amass(2)=1.00000,
>    amass(3)=15.99990,
>    amass(4)=207.1900,
>    outdir='./tmp/',
>    fildyn='Pb_di_acetate_rel.dynx',
>  /
> 0.0 0.0 0.0
> 
>                     Best regards,   mousumi
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