[Pw_forum] error- dE0s is positive which should never happen

[B S Bhushan]

Ok...

I have rerun the calculation... surprisingly, it completed without any
error.
Any way... Thank you Dr. Ullah for your kind reply.



On Wed, Dec 20, 2017 at 4:32 PM, Saif Ullah <kiterunner7 at gmail.com> wrote:

> Dear Bhushan,
>
> It means that you have already achieved (nearly achieved) the convergence
> as can be concluded from the following sentence by prof. Paolo
> (This kind of errors invariably happens when you are very close
>
> to the minimum and you have some numerical noise on forces. It
> is useless in my opinion to insist: your system is sufficiently
> relaxed
>
>
> Paolo)
>
> I'm surely not a QE expert but when I have this kind of problem, I usually
> change (a bit) the positions of few atoms and do a relax calculation
> following by an scf-calc.
>
> Regards
> Saif
>
> Saif Ullah
> Departamento de Física
> Instituto de Ciências Exatas - ICE
> Universidade Federal de Juiz de Fora - UFJF
> Juiz de Fora - MG - Brazil - CEP 36036-330
> sullah at fisica.ufjf.br
> Cell# +55 32 9110-7851
> https://www.researchgate.net/profile/Saif_Ullah41
>
> On Tue, Dec 19, 2017 at 11:43 AM, B S Bhushan <ecebhushan at gmail.com>
> wrote:
>
>> Dear Dr. Saif,
>>
>> I have through this link before posting the error. However, I could not
>> find a solution to my problem there.
>>
>>
>> On Tue, Dec 19, 2017 at 6:07 PM, Saif Ullah <kiterunner7 at gmail.com>
>> wrote:
>>
>>> It is a well-known error.
>>>
>>> The following links may be helpful.
>>> http://qe-forge.org/pipermail/pw_forum/2014-September/105225.html
>>> https://www.mail-archive.com/pw_forum@pwscf.org/msg29759.html
>>>
>>> Regards
>>> Saif
>>>
>>>
>>> On Tue, Dec 19, 2017 at 7:38 AM, B S Bhushan <ecebhushan at gmail.com>
>>> wrote:
>>>
>>>> Dear experts...
>>>>
>>>> I have received this following error when I was trying to optimize a
>>>> doped graphene sheet.
>>>>
>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>> %%%%%%%%%%%%%%%%%%
>>>>      Error in routine bfgs (1):
>>>>      dE0s is positive which should never happen
>>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>> %%%%%%%%%%%%%%%%%%%
>>>>
>>>> Please suggest me.... how to avoid this error.
>>>>
>>>> Thank you very much for your precious time and knowledge.
>>>>
>>>> Sincerely,
>>>> B S Bhushan,
>>>> Ph.D Scholar,
>>>> ABV-IIITM Gwalior, India.
>>>>
>>>>
>>>>
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>>>>
>>>
>>>
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>>
>>
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>
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