<div dir="ltr"><div><div><div>Dear Elliot,<br>If you run a vc-relax calculation, you can use this script here:<br><a href="http://www.larrucea.eu/pw2cellvec-monitor-vc-relax-convergence-in-qe/">http://www.larrucea.eu/pw2cellvec-monitor-vc-relax-convergence-in-qe/</a><br>
<br></div>and monitoring the convergence graphically (as mentioned on the bottom of the post), is as easy as typing (copy/pasting) this command from the output directory:<br>echo "p '< pw2cellvec.py |grep au ' u 3 w l, '' u 5 w l" | gnuplot -persist<br>
</div><div><br></div> Best regards<br><br></div>   Julen<br><div><div><br></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Dec 17, 2013 at 9:06 AM, Elliot sarpong Menkah <span dir="ltr"><<a href="mailto:elliotsmenkah@yahoo.com" target="_blank">elliotsmenkah@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:8pt;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><div>
<span>Hello Everyone,</span></div><div style="font-style:normal;font-size:10.6667px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><br><span></span></div><div style="font-style:normal;font-size:10.6667px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif">
<span>I'm making a convergence test to sample out the ideal lattice parameter of a nickel bulk structure.</span></div><div style="font-style:normal;font-size:10.6667px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif">
<br><span></span></div><div style="font-style:normal;font-size:10.6667px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><span>I want to know if you take the lattice prarameter from the curve by inspection or your have to fit it and take the lattice parameter from calculation.</span></div>
<div style="font-style:normal;font-size:10.6667px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><br><span></span></div><div style="font-style:normal;font-size:10.6667px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif">
<span>I'm using xmgrace for the plot and using Quantum Espresso for the work.</span></div><div style="font-style:normal;font-size:10.6667px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif">
<br><span></span></div><div style="font-style:normal;font-size:10.6667px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><span>Thank you.</span></div><div> Regards,<br>
<br>Elliot.<br><br></div><div><font size="1"><span style="font-weight:bold;text-decoration:underline">Elliot Sarpong Menkah</span><br><font size="1">Graduate Student - Computatio<font size="1">nal Chemistry / Computational Material Science.<br>
<font size="1">Theoretical and Computational Chemistry<br>Dept. of Chemistry</font><br style="font-style:italic"></font></font><span style="font-style:italic">Kwame Nkrumah University of Science and Technology (KNUST),</span><br style="font-style:italic">
<span style="font-style:italic">Private Mail Bag,</span><br style="font-style:italic"><span style="font-style:italic">Kumasi,</span><br style="font-style:italic"><span style="font-style:italic">Ghana.</span><br>Mobile:<a href="tel:%2B233-243-055-717" value="+233243055717" target="_blank">+233-243-055-717</a>,+233-202-<font size="1">9</font>2<font size="1">9-058</font><br>
<br><br>Alt. Email: <a href="mailto:elliotsmenkah@gmail.com" target="_blank">elliotsmenkah@gmail.com</a></font></div><div><font size="1"><span>    </span><span>    </span><span>    </span></font><span><font size="1">    <a href="mailto:elliotsmenkah@hotmail.com" target="_blank">elliotsmenkah@hotmail.com</a><br>
<br>webpage: <a href="http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754" target="_blank">http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754</a><br>
</font></span></div><div><span></span></div></div></div><br>_______________________________________________<br>
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Dr. Julen Larrucea
Postdoctoral researcher,
BCCMS, HMI Group, University of Bremen
Phone: +49 421 218 64582
Fax: +49 421 218 64599<br> <a href="http://www.larrucea.eu" target="_blank">http://www.larrucea.eu</a></pre>
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