Re: [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  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
> sul...@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 
> 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 
>> 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 
>>> 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@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [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
sul...@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  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  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 
>> 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@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

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

[B S Bhushan]

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  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  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@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

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

[Saif Ullah]

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  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@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

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

[B S Bhushan]

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@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum