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Thank you Paolo and Cyrille. I've got my hands on it now.<br>
System has converged.<br>
<br>
Thanks again.<br>
<br>
On 11/06/2014 04:45 PM, Paolo Giannozzi wrote:<br>
<span style="white-space: pre;">> Metallic slabs are sometimes
difficult to converge.<br>
> I tried with mixing_mod='local-TF' (works better for slabs),<br>
> a smaller mixing_beta (0.1), a larger degauss (0.05) and a<br>
> denser k-point grid (8 8 1) that should yield smoother
results,<br>
> and it converges, at least for the reduced cutoff (30/300) <br>
> I tried. <br>
><br>
> Paolo<br>
><br>
><br>
> Try <br>
> On Wed, 2014-11-05 at 15:41 +0000, Elliot Menkah wrote:<br>
>> Hello Everyone,<br>
>> I'm running a geometry optimization calculation(relax) of
an 11-layer<br>
>> Nickel slab and I used the deafult nstep (nstep=50) and
electron_maxstep<br>
>> (100).<br>
>><br>
>> My system did not converge with the parameters and
configurations set as<br>
>> it run through 100 iterations.<br>
>><br>
>> Could there be something wrong with the configuration or
would I have to<br>
>> increase the electron_maxstep value?.<br>
>><br>
>> Please find attached both input and out files in that
regard.<br>
>><br>
>> Thank you<br>
>><br>
>><br>
>> Kind Regards,<br>
>><br>
>> Elliot<br>
>><br>
>><br>
>><br>
>><br>
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><br>
><br>
><br>
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<br>
<br>
- -- <br>
Elliot S. Menkah<br>
Research Student - Computational Chemistry/ Computational Material
Science<br>
Theoretical and Computational Chemistry<br>
Dept. of Chemistry<br>
Kwame Nkrumah UNiversity of Sci. and Tech.<br>
Kumasi<br>
Ghana<br>
<br>
Tel: +233 243-055-717<br>
<br>
Alt Email: <a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a><br>
<a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a><br>
<br>
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