Dear Bhushan, Change your relaxation (optimization) scheme. ------------------------------------------ S. J. Mahdizadeh
On Oct 21, 2017 8:22 PM, "B S Bhushan" <ecebhus...@gmail.com> 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 list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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