[Pw_forum] Error optmizing doped graphene

[Lorenzo Paulatto]

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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