[Pw_forum] Non Convergence

[Elliot Menkah]

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Thank you Paolo and Cyrille. I've got my hands on it now.
System has converged.

Thanks again.

On 11/06/2014 04:45 PM, Paolo Giannozzi wrote:
> Metallic slabs are sometimes difficult to converge.
> I tried with mixing_mod='local-TF' (works better for slabs),
> a smaller mixing_beta (0.1), a larger degauss (0.05) and a
> denser k-point grid (8 8 1) that should yield smoother results,
> and it converges, at least for the reduced cutoff (30/300)
> I tried.
>
> Paolo
>
>
> Try
> On Wed, 2014-11-05 at 15:41 +0000, Elliot Menkah wrote:
>> Hello Everyone,
>> I'm running a geometry optimization calculation(relax) of an 11-layer
>> Nickel slab and I used the deafult nstep (nstep=50) and electron_maxstep
>> (100).
>>
>> My system did not converge with the parameters and configurations set as
>> it run through 100 iterations.
>>
>> Could there be something wrong with the configuration or would I have to
>> increase the  electron_maxstep value?.
>>
>> Please find attached both input and out files in that regard.
>>
>> Thank you
>>
>>
>> Kind Regards,
>>
>> Elliot
>>
>>
>>
>>
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>> Pw_forum mailing list
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>
>
>
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- -- 
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: elliotsmenkah at gmail.com
           elliotsmenkah at hotmail.com

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