[Pw_forum] Problem in SCF convergence

[Bibhas Manna]

Thank you sir for your valuable reply...

I will try to run the simulation following your suggestions.


With regards,
Bibhas

On Thu, Feb 22, 2018 at 6:22 PM, Dr. Thomas Brumme <
thomas.brumme at uni-leipzig.de> wrote:

> Dear Bibhas,
>
> reducing the mixing_beta helps with the convergence - I reduced it to 0.3
> and the optimization is running for at least 5 steps... However, at a
> certain point this could happen again (convergence problems) due to charge
> "jumping" back and forth between atoms - try reducing mixing_beta even more
> or increase the smearing or try with more k-points...
>
> Regards
>
> Thomas
>
> Zitat von Bibhas Manna <mannabibhas at gmail.com>:
>
> Dear Thomas,
>>
>> Sorry for my mistake......
>>
>> I am attaching my input file here.  Please point out what wrong values I
>> have taken.
>>
>> Thanking you.
>>
>> With regards,
>> Bibhas
>>
>> On Wed, Feb 21, 2018 at 9:35 PM, Thomas Brumme <
>> thomas.brumme at uni-leipzig.de
>>
>>> wrote:
>>>
>>
>> Dear Bibhas Manna,
>>>
>>> without any inputfile we can only guess what might be wrong. The cutoffs
>>> seem to be a good - at least for the start; you should always check that
>>> those
>>> are enough for your specific calculation.
>>>
>>> My guess would be: you should consider using smearing for the
>>> occupations,
>>> but without input... Why are you using the old 5.1 version?
>>>
>>> Kind regards
>>>
>>> Thomas
>>>
>>>
>>>
>>> On 21.02.2018 15:52, Bibhas Manna wrote:
>>>
>>> Dear QE users,
>>>
>>> I am using PWSCF v.5.1 for vc-relaxing a graphene sheet with platinum
>>> atom
>>> adsorbed on it. The very first SCF cycle successfully converges after 18
>>> iterations but the problem arises with the immediate next SCF cycle which
>>> is not converging even after 100 iterations.
>>>
>>> I am using *ecutwfc of 45 Ry* and* ecutrho of 400 Ry* for pseudo
>>> potentials types :
>>> H.pbe-van_ak.UPF
>>> C.pbe-van_ak.UPF
>>> Pt.pbe-n-kjpaw_psl.0.1.UPF
>>>
>>>
>>> Could anyone please suggest me what may be the wrong with my code..
>>>
>>>
>>> Any help in this regard is highly appreciable.
>>>
>>> Thanks and regards.
>>> Bibhas Manna
>>> Research Scholar
>>> IIT Kharagpur, India.
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing listPw_forum at pwscf.orghttp://p
>>> wscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> --
>>> Dr. rer. nat. Thomas Brumme
>>> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
>>> Leipzig University
>>> Phillipp-Rosenthal-Strasse 31
>>> 04103 Leipzig
>>>
>>> Tel:  +49 (0)341 97 36456
>>>
>>> email: thomas.brumme at uni-leipzig.de
>>>
>>>
>>>
>
>
>
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