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Dear Nic,<br>
<br>
I have plotted smearing against energy, using my earlier results:<br>
<br>
<img src="cid:part1.05000706.02050004@gmail.com" alt=""><br>
<br>
<br>
May I ask how to converge forces with PWscf? I've tried adding
tprnfor=.TRUE., to my input file, but for scf, relax and vc-relax
it's printing zero forces for all.<br>
<br>
All the best,<br>
<br>
Ben<br>
<br>
<br>
<blockquote cite="mid:512E4F3F.9040007@epfl.ch" type="cite">
<pre wrap="">On 27/02/2013 18:43, Ben Palmer wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Stefano,
I've just finished running the calculations, and I've quickly put the
results into excel. K-points were 6,8,10,12,14,16,18.
Energy v K-points:
</pre>
</blockquote>
<pre wrap="">
1) I'd plot as a function of smearing, not of k-points.
2) forces rather than energies are much more interesting.
3) read chap 4 of <a class="moz-txt-link-freetext" href="http://theossrv1.epfl.ch/index.php?n=Main.Theses">http://theossrv1.epfl.ch/index.php?n=Main.Theses</a>
nic
</pre>
</blockquote>
<br>
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