[Pw_forum] Error optmizing doped graphene

[B S Bhushan]

Dear Dr. Lorenzo,

I think the error is occurring in the 4th optimization step.
I have attached the output file for your reference.


Awaiting your kind response.
B S Bhushan
Ph.D Scholar,
ABV-IIITM Gwalior, India.



On Mon, Oct 23, 2017 at 4:44 PM, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> is it at the first structural relaxation step or later? I'm afraid that
> doing a vc-relax of a small supercell with a defect could cause an
> unphysical crunch
>
> On 21/10/17 18:52, B S Bhushan 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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>
>
> --
> Lorenzo Paulatto - Paris
>
>
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