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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