[Pw_forum] Data from plot or curve

[Julen Larrucea]

Dear Elliot,
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.

For using the script, just type:
 wget http://www.larrucea.eu/src/pw2cellvec
 chmod +x pw2cellvec
 pw2cellvec -h

  Regards
    Julen




On Tue, Dec 17, 2013 at 12:56 PM, Elliot Menkah <elliotsmenkah at yahoo.com>wrote:

>  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> 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
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> --
> 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
>
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

-- 
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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