[Pw_forum] Data from plot or curve

[Julen Larrucea]

Dear Elliot,
If you run a vc-relax calculation, you can use this script here:
http://www.larrucea.eu/pw2cellvec-monitor-vc-relax-convergence-in-qe/

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:
echo "p '< pw2cellvec.py |grep au ' u 3 w l, '' u 5 w l" | gnuplot -persist

 Best regards

   Julen



On Tue, Dec 17, 2013 at 9:06 AM, Elliot sarpong Menkah <
elliotsmenkah at yahoo.com> wrote:

> Hello Everyone,
>
> I'm making a convergence test to sample out the ideal lattice parameter of
> a nickel bulk structure.
>
> 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.
>
> I'm using xmgrace for the plot and using Quantum Espresso for the work.
>
> Thank you.
>  Regards,
>
> Elliot.
>
> Elliot Sarpong Menkah
> Graduate Student - Computational Chemistry / Computational Material
> Science.
> Theoretical and Computational Chemistry
> Dept. of Chemistry
> Kwame Nkrumah University of Science and Technology (KNUST),
> Private Mail Bag,
> Kumasi,
> Ghana.
> Mobile:+233-243-055-717,+233-202-929-058
>
>
> Alt. Email: elliotsmenkah at gmail.com
>                 elliotsmenkah at hotmail.com
>
> webpage:
> http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754
>
> _______________________________________________
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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
 http://www.larrucea.eu
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