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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto: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 list > Pw_forum at pwscf.org > http://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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131217/b6bf4e34/attachment.html
