[Pw_forum] Error optmizing doped graphene

[Jalil Mahdizadeh]

The most strangest thing is that you believe there are just 1 reason for
broblem in diagolalization. I can write a whole book chapter about the
possible causes.

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

On Oct 22, 2017 4:33 PM, "Giuseppe Mattioli" <giuseppe.mattioli at ism.cnr.it>
wrote:

>
> 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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> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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