[Pw_forum] Error optmizing doped graphene

[Jalil Mahdizadeh]

Dear Bhushan,
Change your relaxation (optimization) scheme.

------------------------------------------
S. J. Mahdizadeh

On Oct 21, 2017 8:22 PM, "B S Bhushan" <ecebhushan at gmail.com> wrote:

> Dear Expert,
>
> I was getting the below error while trying to vc-relax a doped graphene.
> can you please suggest why is it occurring??
>
>
>      iteration #  9     ecut=    30.00 Ry     beta=0.70
>      Davidson diagonalization with overlap
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>      Error in routine  cdiaghg (261):
>       problems computing cholesky
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
>
>
>
>
> Sincerely,
>
> B S Bhushan,
> Ph.D scholar,
> ABV-IIITM Gwalior, India.
>
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