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 >>> >> >> >
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