[Pw_forum] Data from plot or curve

[Elliot Menkah]

Dear Julen,

Thank you very much.

I have checked out the link and and site.

but i don't seem to really understand the scripting that has gone in 
there since I'm not familiar with python.


I'm ready for you to run me through a step-wise process if you do not mind.

Thanks a lot.


Regards,

Elliot


On 12/17/2013 11:29 AM, Julen Larrucea wrote:
> 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 <mailto: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 <tel:%2B233-243-055-717>,+233-202-929-058
>
>
>     Alt. Email: elliotsmenkah at gmail.com <mailto:elliotsmenkah at gmail.com>
>     elliotsmenkah at hotmail.com <mailto: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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-- 
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: +233 243-055-717

Alt Email: elliotsmenkah at gmail.com
            elliotsmenkah at hotmail.com

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