Did you make any convergence tests for ecut? The set of PW that you are using is enough? And about your k-points sample?<br><br>[]<br><br>Ary Junior<br><br><div class="gmail_quote">On Fri, Oct 9, 2009 at 7:38 AM, Mighfar Imam <span dir="ltr"><<a href="mailto:mighfar@jncasr.ac.in">mighfar@jncasr.ac.in</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Convergence might be slow or oscillatory, try changing mixing beta.<br>
<br>
mighfar imam<br>
JNCASR, B'lore.<br>
India.<br>
<br>
<br>
Dimpy Sharma<br>
<div><div></div><div class="h5">><br>
> Hi Quantum espresso users,<br>
><br>
> I have been trying to perform a relax calculation in my system with 99<br>
> atoms (semiconductor system) and I am running my calculation in 48<br>
> processors. The calculation has finished 3 scf steps and finished 100<br>
> iterations, but after this it stops and it is showing me the following<br>
> message .<br>
> ' convergence NOT achieved after 100 iterations: stopping'<br>
><br>
> I have restart my calculation, still I got the same error message after<br>
> 100 iteration steps.<br>
><br>
> Can any body give me any suggestion?<br>
><br>
> Thanks<br>
><br>
> Dimpy<br>
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