[Pw_forum] Error optmizing doped graphene

[Giuseppe Mattioli]

Dear Bhushan
Please forget about strange suggestions received in previous messages.  
Difficulties in diagonalization such as that reported in your message  
depend almost always on 1) badly wrong structures and/or 2) poor  
convergence of basis set. It is impossible to say more if you don't  
attach any input file, and this should definitely be the best practice  
when reporting errors and/or asking for help in this forum.
HTH
Giuseppe

B S Bhushan <ecebhushan at gmail.com> ha scritto:

> 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.



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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