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Hi Abolore,<br>
<br>
I've converged the ecutwfc and ecutrho, then converged the k-points
and smearing. At 18x18x18 the calculations are starting to take a
lot longer to run. I was just wondering if I'd hit the sweet spot
with the smearing at just 0.05, or whether I'd really need to
continue to higher k-points. Is it satisfactory to accept
convergence at 0.05 for the smearing width as all the k-points seem
to converge there?<br>
<br>
All the best,<br>
<br>
Ben<br>
<br>
<br>
<blockquote
cite="mid:CAOP21k+7Mr8JiDybNSed74F0mb-OyY__E5Ge2oFqTLDiH-DL5w@mail.gmail.com"
type="cite">
<p>dear ben<br>
l would rather suggest u do convergence with ecut first.</p>
<p>its a better way to start and remember ecutrho for ultrasoft
pseudopotential is btw 8-12 times ecutwfc</p>
<div class="gmail_quote">On May 25, 2013 6:04 PM, "Ben Palmer"
<<a moz-do-not-send="true"
href="mailto:benpalmer1983@gmail.com">benpalmer1983@gmail.com</a>>
wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
<div text="#000000" bgcolor="#ffffff"> Hi everyone, <br>
<br>
I made a post some time ago asking for advice on k-point
convergence, and I had a lot of helpful replies. I just
wanted to ask for a bit more help. I've been converging for
Ruthenium and a few other elements. They seem to converge
at a smearing width of 0.05, then the 18x18x18 breaks away
from the rest at higher smearing widths. Would this suggest
0.05 is the sweet spot, or would it mean I'd have to
continue to higher numbers of k-points?<br>
<br>
Plot of force vs smearing width:<br>
<img src="cid:part1.03060304.02060904@gmail.com" alt=""
width="602" height="451"><br>
Plot of force relative to 18x18x18 k-points:<br>
<img src="cid:part2.01070302.05000108@gmail.com" alt=""
width="607" height="455"><br>
All the best,<br>
<br>
Ben Palmer, Student @ University of Birmingham, UK<br>
</div>
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