[Pw_forum] Error optmizing doped graphene

[B S Bhushan]

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.
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