[Pw_forum] Error optmizing doped graphene

[B S Bhushan]

yes... I will.

Thank you very much for your support Dr. Giuseppe.

On Tue, Oct 24, 2017 at 2:15 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Bhushan
>
> > The calculation has successfully completed on my local server without any
> > error.
>
> On mine too.
>
> It is likely an issue arising from a compiler or a library error, and
> it is of course *very difficult* to correct, because we have no access
> to your hpc facility and such kind of debug is a really time-consuming
> task. I can only suggest you to ask the hpc system administrator, to
> tell him that an application is running fine on your local cluster
> when compiled with a given compiler and linked against a given set of
> libraries, and it is not on the hpc cluster.
>
> HTH
> Giuseppe
>
> Quoting B S Bhushan <ecebhushan at gmail.com>:
>
> > Dear Dr.Giuseppe and Dr. Lorenzo,
> >
> > The calculation has successfully completed on my local server without any
> > error.
> > However, I am not yet sure why I am getting the error on Supercomputer,
> and
> > how to get rid of it.
> >
> > Thank you.
> >
> >
> > On Mon, Oct 23, 2017 at 9:54 PM, B S Bhushan <ecebhushan at gmail.com>
> wrote:
> >
> >> Dear Dr. Giuseppe,
> >>
> >> I have already submitted the same job on a different machine (my local
> >> server) and awaiting the result. So far I have not seen any error, yet
> I am
> >> awaiting the final result.
> >>
> >> The error I posted was actually received when I tried to perform it
> using
> >> a High Performance computing facility.
> >>
> >> I will let you know of the result from my local server.
> >>
> >>
> >> On Mon, Oct 23, 2017 at 9:48 PM, B S Bhushan <ecebhushan at gmail.com>
> wrote:
> >>
> >>> Thank you very much for your support Dr. Lorenzo.
> >>>
> >>> I will try these and let you know the result.
> >>>
> >>> On Mon, Oct 23, 2017 at 9:07 PM, Lorenzo/Eric Paulatto <
> >>> ericpaulatto at gmail.com> wrote:
> >>>
> >>>> Dear B S,
> >>>>
> >>>> I've had a look at your input, I see that the C-N distance is already
> >>>> quite small at the beginning, and become even smaller after a couple
> of
> >>>> iteration; definitely smaller that the core radius of the two
> >>>> pseudopotentials used, which is a typical cause of
> >>>> diagonalisation problems.
> >>>>
> >>>> You should try using some harder pseudopotentials, I've attached two
> >>>> hard pseudopotential fro mthe pslibrary of Andrea Dal Corso (do not
> forget
> >>>> to cite), which should do the trick. Take care of converging the
> cutoff.
> >>>> UPDATE: I'm not attaching the pseudos because they don't pass in the
> list,
> >>>> I'm sending them privately in a minute
> >>>>
> >>>> Please let us know if this solves your problem!
> >>>>
> >>>> kind regards
> >>>>
> >>>> On 23/10/17 15:08, B S Bhushan wrote:
> >>>>
> >>>> 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.
> >>>>>
> >>>>>
> >>>>> _______________________________________________
> >>>>> Pw_forum mailing
> >>>>> listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
> >>>>>
> >>>>>
> >>>>> --
> >>>>> Lorenzo Paulatto - Paris
> >>>>>
> >>>>>
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> >>>>>
> >>>>
> >>>>
> >>>>
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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
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> E-mail: <giuseppe.mattioli at ism.cnr.it>
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