[Pw_forum] error - "not implemented"

[Stefano de Gironcoli]

Sergei Lisenkov wrote:

>...     
>Parallel version (MPI)
>     Number of processors in use:     50
>     R & G space division: nprocp =   50
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from data_structure : error #         1
>     some processors have no pencils, not yet implemented
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     stopping ...
>
>  
>
In the parallel version of PWSCF, plane wave are distributed among 
processors according
several criteria. In paricular the G-space grid (G=n1*b1+n2*b2+n3*b3) is 
distributed assigning
a  number of colums (or pencils) of G vectors (fixed n1&n2 and 
n3=1,...,nr3) to different processors.
Only non empty pencils (containing G vectors inside the cutoff sphere) 
are taken into consideration.
The code stops if the number of processors is larger than the number of 
non empty pencils.
Use less processors or if you are performing a calculation with more 
than one k-point consider using pools of p;rocessors to deal with 
different k-points.

> 
>....
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from c_bands : error #         1
>              not implemented
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>What is "not implemented"? I used also pw.x version - it is works.
>
>  
>
in the version at Gamma only Davidson diagonalization is currently 
implemented.

best  regards,

Stefano de Gironcoli