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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/a31c2ff8/attachment.html