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 <paul...@gmail.com
<mailto:paul...@gmail.com>> 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.
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Lorenzo Paulatto - Paris
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