[Pw_forum] Error optmizing doped graphene

[B S Bhushan]

Dear Dr. Giuseppe,

I have already submitted the same job on a different machine (my local
server) and awaiting the result. So far I have not seen any error, yet I am
awaiting the final result.

The error I posted was actually received when I tried to perform it using a
High Performance computing facility.

I will let you know of the result from my local server.


On Mon, Oct 23, 2017 at 9:48 PM, B S Bhushan <ecebhushan at gmail.com> wrote:

> 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.
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> --
>>> Lorenzo Paulatto - Paris
>>>
>>>
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>>
>>
>>
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