[Pw_forum] Problem in SCF convergence

[Dr. Thomas Brumme]

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.
>>
>>
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>>
>> --
>> 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
>>
>>