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 >> > >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
