[Pw_forum] Error optmizing doped graphene

[B S Bhushan]

Thank you very much for your support Dr. Lorenzo.

I will try these and let you know the result.

On Mon, Oct 23, 2017 at 9:07 PM, Lorenzo/Eric Paulatto <
ericpaulatto at gmail.com> wrote:

> 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>
> 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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>
>
>
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