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

[Saif Ullah]

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.
>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
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>
>
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