[Pw_forum] Error optmizing doped graphene

[B S Bhushan]

Dear Dr. Giuseppe,

Here I attached the input file for your kind reference.
Please have a look and suggest the modifications I should do in the script
for successful completion of calculation.

Awaiting your reply,

B. S. Bhushan,
Ph.D scholar,
ABV-IIITM Gwalior, India.


On Mon, Oct 23, 2017 at 12:40 AM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Then you are more entitled than me in providing useful and detailed
> instructions to new and inexperienced users that may help solving
> their problems, rather than generic and not very useful statements.
> Sincerely
> Giuseppe
>
> Jalil Mahdizadeh <saja.mahdizadeh at gmail.com> ha scritto:
>
> > 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
> >> Via Salaria Km 29,300 - C.P. 10
> >> I-00015 - Monterotondo Scalo (RM)
> >> Mob (*preferred*) +39 373 7305625
> >> Tel + 39 06 90672342 - Fax +39 06 90672316
> >> E-mail: <giuseppe.mattioli at ism.cnr.it>
> >>
> >> _______________________________________________
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> >>
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> Pw_forum mailing list
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>
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