[Pw_forum] Error optmizing doped graphene

[Lorenzo/Eric Paulatto]

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 <paulatz at gmail.com 
> <mailto:paulatz at 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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