yes... I will. Thank you very much for your support Dr. Giuseppe.
On Tue, Oct 24, 2017 at 2:15 PM, Giuseppe Mattioli < [email protected]> 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 <[email protected]>: > > > 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 <[email protected]> > 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 <[email protected]> > 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 < > >>> [email protected]> 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 <[email protected]> > >>>> 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 > >>>>> [email protected]http://pwscf.org/mailman/listinfo/pw_forum > >>>>> > >>>>> > >>>>> -- > >>>>> Lorenzo Paulatto - Paris > >>>>> > >>>>> > >>>>> _______________________________________________ > >>>>> Pw_forum mailing list > >>>>> [email protected] > >>>>> http://pwscf.org/mailman/listinfo/pw_forum > >>>>> > >>>> > >>>> > >>>> > >>>> _______________________________________________ > >>>> Pw_forum mailing > >>>> [email protected]http://pwscf.org/mailman/listinfo/pw_forum > >>>> > >>>> > >>>> _______________________________________________ > >>>> Pw_forum mailing list > >>>> [email protected] > >>>> http://pwscf.org/mailman/listinfo/pw_forum > >>>> > >>> > >>> > >> > > > > 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: <[email protected]> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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