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.
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Lorenzo Paulatto - Paris
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