<div dir="ltr"><div><div><div><div><div><div>Dear Elliot,<br></div>there is not much to explain. It goes trough the pw.x output and searches for "CELL_PARAMETERS" and parses the next three lines. Then it calculates the a,b and c cell parameters and the angles between them for each iteration, so you can monitor any of them along the relaxation.<br>
<br></div>For using the script, just type:<br> wget <a href="http://www.larrucea.eu/src/pw2cellvec">http://www.larrucea.eu/src/pw2cellvec</a><br></div> chmod +x pw2cellvec<br></div> pw2cellvec -h<br><br></div> Regards<br>
</div> Julen<br><div><div><div><br><br></div></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Dec 17, 2013 at 12:56 PM, Elliot 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 bgcolor="#FFFFFF" text="#000000">
<div>Dear Julen,<br>
<br>
Thank you very much.<br>
<br>
I have checked out the link and and site.<br>
<br>
but i don't seem to really understand the scripting that has gone
in there since I'm not familiar with python.<br>
<br>
<br>
I'm ready for you to run me through a step-wise process if you do
not mind.<br>
<br>
Thanks a lot.<br>
<br>
<br>
Regards,<br>
<br>
Elliot<div><div class="h5"><br>
<br>
<br>
On 12/17/2013 11:29 AM, Julen Larrucea wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<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/" target="_blank">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>
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<br>
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<br>
-- <br>
<div dir="ltr">
<pre cols="72">--
Dr. Julen Larrucea
Postdoctoral researcher,
BCCMS, HMI Group, University of Bremen
Phone: <a href="tel:%2B49%20421%20218%2064582" value="+4942121864582" target="_blank">+49 421 218 64582</a>
Fax: <a href="tel:%2B49%20421%20218%2064599" value="+4942121864599" target="_blank">+49 421 218 64599</a>
<a href="http://www.larrucea.eu" target="_blank">http://www.larrucea.eu</a></pre>
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</blockquote>
<br>
<br>
</div></div><pre cols="72">--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: <a href="tel:%2B233%20243-055-717" value="+233243055717" target="_blank">+233 243-055-717</a>
Alt Email: <a href="mailto:elliotsmenkah@gmail.com" target="_blank">elliotsmenkah@gmail.com</a>
<a href="mailto:elliotsmenkah@hotmail.com" target="_blank">elliotsmenkah@hotmail.com</a>
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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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