Code "ev.x" performs a fit with an equation of state: see PW/tools/ev.f90
P. On Tue, 2013-12-17 at 00:06 -0800, Elliot sarpong Menkah 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 -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
