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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/c27fef14/attachment.html
